2-[(6-amino-3-pyridinyl)sulfanyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[(3-methyloxetan-3-yl)methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen

C68H86Cl2FN23O3S3 — CID 159753855

About 2-[(6-amino-3-pyridinyl)sulfanyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[(3-methyloxetan-3-yl)methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen

2-[(6-amino-3-pyridinyl)sulfanyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[(3-methyloxetan-3-yl)methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen (PubChem CID 159753855) has the molecular formula C68H86Cl2FN23O3S3 and a molecular weight of 1459.70 g/mol. Its IUPAC name is 2-[(6-amino-3-pyridinyl)sulfanyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[(3-methyloxetan-3-yl)methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[(6-amino-3-pyridinyl)sulfanyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[(3-methyloxetan-3-yl)methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen
• PubChem CID: 159753855
• Molecular Formula: C68H86Cl2FN23O3S3
• Molecular Weight: 1459.70 g/mol
• Exact Mass: 1457.58
• IUPAC Name: 2-[(6-amino-3-pyridinyl)sulfanyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[(3-methyloxetan-3-yl)methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen
• SMILES: Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(N)nc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)nc3)n2)n[nH]1.Cc1cc(Nc2cc(NCC3(C)COC3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H26ClN7O2S.C23H21ClN8OS.C19H21FN8S.9H2/c1-16-11-23(34-33-16)30-22-12-21(28-13-26(2)14-36-15-26)31-25(32-22)37-18-9-7-17(8-10-18)29-24(35)19-5-3-4-6-20(19)27;1-14-11-20(31-30-14)26-19-12-21(32-9-4-10-32)29-23(28-19)34-15-7-8-18(25-13-15)27-22(33)16-5-2-3-6-17(16)24;1-11-6-16(27-26-11)23-15-7-17(28-9-19(20,10-28)12-2-3-12)25-18(24-15)29-13-4-5-14(21)22-8-13;;;;;;;;;/h3-12H,13-15H2,1-2H3,(H,29,35)(H3,28,30,31,32,33,34);2-3,5-8,11-13H,4,9-10H2,1H3,(H,25,27,33)(H2,26,28,29,30,31);4-8,12H,2-3,9-10H2,1H3,(H2,21,22)(H2,23,24,25,26,27);9*1H
• InChIKey: NDZOVMFOYDXZDK-UHFFFAOYSA-N
• XLogP: 16.20
• TPSA: 337.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1459.70
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3-pyridinyl)sulfanyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[(3-methyloxetan-3-yl)methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen?

The IUPAC name of 2-[(6-amino-3-pyridinyl)sulfanyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[(3-methyloxetan-3-yl)methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen (CID 159753855) is 2-[(6-amino-3-pyridinyl)sulfanyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[(3-methyloxetan-3-yl)methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen.

What is the SMILES notation for 2-[(6-amino-3-pyridinyl)sulfanyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[(3-methyloxetan-3-yl)methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen?

The canonical SMILES for 2-[(6-amino-3-pyridinyl)sulfanyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[(3-methyloxetan-3-yl)methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(N)nc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)nc3)n2)n[nH]1.Cc1cc(Nc2cc(NCC3(C)COC3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-[(6-amino-3-pyridinyl)sulfanyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[(3-methyloxetan-3-yl)methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen?

The InChIKey is NDZOVMFOYDXZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O2S.C23H21ClN8OS.C19H21FN8S.9H2/c1-16-11-23(34-33-16)30-22-12-21(28-13-26(2)14-36-15-26)31-25(32-22)37-18-9-7-17(8-10-18)29-24(35)19-5-3-4-6-20(19)27;1-14-11-20(31-30-14)26-19-12-21(32-9-4-10-32)29-23(28-19)34-15-7-8-18(25-13-15)27-22(33)16-5-2-3-6-17(16)24;1-11-6-16(27-26-11)23-15-7-17(28-9-19(20,10-28)12-2-3-12)25-18(24-15)29-13-4-5-14(21)22-8-13;;;;;;;;;/h3-12H,13-15H2,1-2H3,(H,29,35)(H3,28,30,31,32,33,34);2-3,5-8,11-13H,4,9-10H2,1H3,(H,25,27,33)(H2,26,28,29,30,31);4-8,12H,2-3,9-10H2,1H3,(H2,21,22)(H2,23,24,25,26,27);9*1H.

What are the key properties of 2-[(6-amino-3-pyridinyl)sulfanyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[(3-methyloxetan-3-yl)methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen?

2-[(6-amino-3-pyridinyl)sulfanyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[(3-methyloxetan-3-yl)methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen has a molecular weight of 1459.70 g/mol, XLogP of 16.20, 22 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-3-pyridinyl)sulfanyl]-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-[(3-methyloxetan-3-yl)methylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen is sourced from PubChem (CID 159753855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).