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-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3-methyloxetan-3-yl)methylamino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen

C68H90Cl2FN23O3S3 — CID 159187721

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-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3-methyloxetan-3-yl)methylamino]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-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3-methyloxetan-3-yl)methylamino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen (PubChem CID 159187721) has the molecular formula C68H90Cl2FN23O3S3 and a molecular weight of 1463.73 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-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3-methyloxetan-3-yl)methylamino]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-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3-methyloxetan-3-yl)methylamino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen
• PubChem CID: 159187721
• Molecular Formula: C68H90Cl2FN23O3S3
• Molecular Weight: 1463.73 g/mol
• Exact Mass: 1461.61
• 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-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3-methyloxetan-3-yl)methylamino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen
• SMILES: CC(N)=C/C(N)=N/c1cc(NCC2(C)COC2)nc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2)n1.CC(N)=CC(N)=Nc1cc(N2CCC2)nc(Sc2ccc(NC(=O)c3ccccc3Cl)nc2)n1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(N)nc3)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/C26H28ClN7O2S.C23H23ClN8OS.C19H21FN8S.9H2/c1-16(28)11-21(29)32-23-12-22(30-13-26(2)14-36-15-26)33-25(34-23)37-18-9-7-17(8-10-18)31-24(35)19-5-3-4-6-20(19)27;1-14(25)11-18(26)28-20-12-21(32-9-4-10-32)31-23(30-20)34-15-7-8-19(27-13-15)29-22(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,13-15,28H2,1-2H3,(H,31,35)(H3,29,30,32,33,34);2-3,5-8,11-13H,4,9-10,25H2,1H3,(H,27,29,33)(H2,26,28,30,31);4-8,12H,2-3,9-10H2,1H3,(H2,21,22)(H2,23,24,25,26,27);9*1H
• InChIKey: NVDOYBXJKSEXHK-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 384.59 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	1463.73
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3-methyloxetan-3-yl)methylamino]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-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3-methyloxetan-3-yl)methylamino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen (CID 159187721) 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-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3-methyloxetan-3-yl)methylamino]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-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3-methyloxetan-3-yl)methylamino]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-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3-methyloxetan-3-yl)methylamino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen is CC(N)=C/C(N)=N/c1cc(NCC2(C)COC2)nc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2)n1.CC(N)=CC(N)=Nc1cc(N2CCC2)nc(Sc2ccc(NC(=O)c3ccccc3Cl)nc2)n1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(N)nc3)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-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3-methyloxetan-3-yl)methylamino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen?

The InChIKey is NVDOYBXJKSEXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O2S.C23H23ClN8OS.C19H21FN8S.9H2/c1-16(28)11-21(29)32-23-12-22(30-13-26(2)14-36-15-26)33-25(34-23)37-18-9-7-17(8-10-18)31-24(35)19-5-3-4-6-20(19)27;1-14(25)11-18(26)28-20-12-21(32-9-4-10-32)31-23(30-20)34-15-7-8-19(27-13-15)29-22(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,13-15,28H2,1-2H3,(H,31,35)(H3,29,30,32,33,34);2-3,5-8,11-13H,4,9-10,25H2,1H3,(H,27,29,33)(H2,26,28,30,31);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-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3-methyloxetan-3-yl)methylamino]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-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3-methyloxetan-3-yl)methylamino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen has a molecular weight of 1463.73 g/mol, XLogP of 14.36, 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-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;2-chloro-N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[(3-methyloxetan-3-yl)methylamino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen is sourced from PubChem (CID 159187721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).