2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen

C93H128F2N28O6S4 — CID 159894535

IUPAC2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen
SMILESCCCCOC1(C2CC2)CN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4)c(F)c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3F)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(N)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H35N7O2S.2C24H26FN7O2S.C17H19N7S.11H2/c1-3-4-13-37-28(20-7-8-20)16-35(17-28)25-15-23(30-24-14-18(2)33-34-24)31-27(32-25)38-22-11-9-21(10-12-22)29-26(36)19-5-6-19;1-13-8-20(31-30-13)27-19-10-21(32-11-24(34,12-32)15-4-5-15)29-23(28-19)35-16-6-7-18(17(25)9-16)26-22(33)14-2-3-14;1-13-8-20(31-30-13)27-19-10-21(32-11-24(34,12-32)15-4-5-15)29-23(28-19)35-18-7-6-16(9-17(18)25)26-22(33)14-2-3-14;1-11-9-15(23-22-11)19-14-10-16(24-7-2-8-24)21-17(20-14)25-13-5-3-12(18)4-6-13;;;;;;;;;;;/h9-12,14-15,19-20H,3-8,13,16-17H2,1-2H3,(H,29,36)(H2,30,31,32,33,34);2*6-10,14-15,34H,2-5,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31);3-6,9-10H,2,7-8,18H2,1H3,(H2,19,20,21,22,23);11*1H
InChIKeyNVEFFXWAWONSOF-UHFFFAOYSA-N
MW1900.50 g/mol
LogP19.14
Rot. Bonds33

About 2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen

2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen (PubChem CID 159894535) has the molecular formula C93H128F2N28O6S4 and a molecular weight of 1900.50 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen
PubChem CID159894535
Molecular FormulaC93H128F2N28O6S4
Molecular Weight1900.50 g/mol
Exact Mass1898.94
IUPAC Name2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen
SMILESCCCCOC1(C2CC2)CN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4)c(F)c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3F)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(N)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H35N7O2S.2C24H26FN7O2S.C17H19N7S.11H2/c1-3-4-13-37-28(20-7-8-20)16-35(17-28)25-15-23(30-24-14-18(2)33-34-24)31-27(32-25)38-22-11-9-21(10-12-22)29-26(36)19-5-6-19;1-13-8-20(31-30-13)27-19-10-21(32-11-24(34,12-32)15-4-5-15)29-23(28-19)35-16-6-7-18(17(25)9-16)26-22(33)14-2-3-14;1-13-8-20(31-30-13)27-19-10-21(32-11-24(34,12-32)15-4-5-15)29-23(28-19)35-18-7-6-16(9-17(18)25)26-22(33)14-2-3-14;1-11-9-15(23-22-11)19-14-10-16(24-7-2-8-24)21-17(20-14)25-13-5-3-12(18)4-6-13;;;;;;;;;;;/h9-12,14-15,19-20H,3-8,13,16-17H2,1-2H3,(H,29,36)(H2,30,31,32,33,34);2*6-10,14-15,34H,2-5,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31);3-6,9-10H,2,7-8,18H2,1H3,(H2,19,20,21,22,23);11*1H
InChIKeyNVEFFXWAWONSOF-UHFFFAOYSA-N
XLogP19.14
TPSA441.93 Ų
H-Bond Donors14
H-Bond Acceptors31
Rotatable Bonds33
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001900.50
LogP ≤ 519.14
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen (CID 159894535) is 2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen is CCCCOC1(C2CC2)CN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4)c(F)c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3F)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(N)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen?
The InChIKey is NVEFFXWAWONSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2S.2C24H26FN7O2S.C17H19N7S.11H2/c1-3-4-13-37-28(20-7-8-20)16-35(17-28)25-15-23(30-24-14-18(2)33-34-24)31-27(32-25)38-22-11-9-21(10-12-22)29-26(36)19-5-6-19;1-13-8-20(31-30-13)27-19-10-21(32-11-24(34,12-32)15-4-5-15)29-23(28-19)35-16-6-7-18(17(25)9-16)26-22(33)14-2-3-14;1-13-8-20(31-30-13)27-19-10-21(32-11-24(34,12-32)15-4-5-15)29-23(28-19)35-18-7-6-16(9-17(18)25)26-22(33)14-2-3-14;1-11-9-15(23-22-11)19-14-10-16(24-7-2-8-24)21-17(20-14)25-13-5-3-12(18)4-6-13;;;;;;;;;;;/h9-12,14-15,19-20H,3-8,13,16-17H2,1-2H3,(H,29,36)(H2,30,31,32,33,34);2*6-10,14-15,34H,2-5,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31);3-6,9-10H,2,7-8,18H2,1H3,(H2,19,20,21,22,23);11*1H.
What are the key properties of 2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen?
2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen has a molecular weight of 1900.50 g/mol, XLogP of 19.14, 33 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfanyl-6-(azetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[4-[4-(3-butoxy-3-cyclopropylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-fluorophenyl]cyclopropanecarboxamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;molecular hydrogen is sourced from PubChem (CID 159894535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).