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N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen

C28H40N8OS — CID 158850369

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen
SMILESC.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccc(CN(C)C)cc4)cc3)n2)n[nH]1.[H][H].[H][H].[H][H]
InChIInChI=1S/C27H30N8OS.CH4.3H2/c1-18-15-24(33-32-18)29-23-16-25(35-13-4-14-35)31-27(30-23)37-22-11-9-21(10-12-22)28-26(36)20-7-5-19(6-8-20)17-34(2)3;;;;/h5-12,15-16H,4,13-14,17H2,1-3H3,(H,28,36)(H2,29,30,31,32,33);1H4;3*1H
InChIKeyIZJHSZUHYQRXMJ-UHFFFAOYSA-N
MW536.75 g/mol
LogP6.30
Rot. Bonds9

About N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen (PubChem CID 158850369) has the molecular formula C28H40N8OS and a molecular weight of 536.75 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen
PubChem CID158850369
Molecular FormulaC28H40N8OS
Molecular Weight536.75 g/mol
Exact Mass536.30
IUPAC NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen
SMILESC.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccc(CN(C)C)cc4)cc3)n2)n[nH]1.[H][H].[H][H].[H][H]
InChIInChI=1S/C27H30N8OS.CH4.3H2/c1-18-15-24(33-32-18)29-23-16-25(35-13-4-14-35)31-27(30-23)37-22-11-9-21(10-12-22)28-26(36)20-7-5-19(6-8-20)17-34(2)3;;;;/h5-12,15-16H,4,13-14,17H2,1-3H3,(H,28,36)(H2,29,30,31,32,33);1H4;3*1H
InChIKeyIZJHSZUHYQRXMJ-UHFFFAOYSA-N
XLogP6.30
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen?
The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen (CID 158850369) is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen.
What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen?
The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen is C.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccc(CN(C)C)cc4)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].
What is the InChIKey of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen?
The InChIKey is IZJHSZUHYQRXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8OS.CH4.3H2/c1-18-15-24(33-32-18)29-23-16-25(35-13-4-14-35)31-27(30-23)37-22-11-9-21(10-12-22)28-26(36)20-7-5-19(6-8-20)17-34(2)3;;;;/h5-12,15-16H,4,13-14,17H2,1-3H3,(H,28,36)(H2,29,30,31,32,33);1H4;3*1H.
What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen?
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen has a molecular weight of 536.75 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;methane;molecular hydrogen is sourced from PubChem (CID 158850369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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