3-azabicyclo[3.1.0]hexan-2-ylmethanol;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C49H56Cl2N14O7S — CID 158133818

About 3-azabicyclo[3.1.0]hexan-2-ylmethanol;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

3-azabicyclo[3.1.0]hexan-2-ylmethanol;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 158133818) has the molecular formula C49H56Cl2N14O7S and a molecular weight of 1056.05 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexan-2-ylmethanol;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-azabicyclo[3.1.0]hexan-2-ylmethanol;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
• PubChem CID: 158133818
• Molecular Formula: C49H56Cl2N14O7S
• Molecular Weight: 1056.05 g/mol
• Exact Mass: 1054.36
• IUPAC Name: 3-azabicyclo[3.1.0]hexan-2-ylmethanol;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
• SMILES: CS(=O)c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(CO)c(Cl)c2)n1.O=C(NCc1ncccn1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1.OCC1NCC2CC21
• InChI: InChI=1S/C24H26ClN7O3.C19H19ClN6O3S.C6H11NO/c25-19-6-14(2-3-15(19)12-33)8-28-22-18(23(35)29-10-21-26-4-1-5-27-21)9-30-24(31-22)32-11-16-7-17(16)20(32)13-34;1-30(29)19-25-9-14(18(28)24-10-16-21-5-2-6-22-16)17(26-19)23-8-12-3-4-13(11-27)15(20)7-12;8-3-6-5-1-4(5)2-7-6/h1-6,9,16-17,20,33-34H,7-8,10-13H2,(H,29,35)(H,28,30,31);2-7,9,27H,8,10-11H2,1H3,(H,24,28)(H,23,25,26);4-8H,1-3H2
• InChIKey: FTCGGYNWXWOHHM-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 298.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.05
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexan-2-ylmethanol;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

The IUPAC name of 3-azabicyclo[3.1.0]hexan-2-ylmethanol;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 158133818) is 3-azabicyclo[3.1.0]hexan-2-ylmethanol;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 3-azabicyclo[3.1.0]hexan-2-ylmethanol;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

The canonical SMILES for 3-azabicyclo[3.1.0]hexan-2-ylmethanol;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is CS(=O)c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(CO)c(Cl)c2)n1.O=C(NCc1ncccn1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1.OCC1NCC2CC21.

What is the InChIKey of 3-azabicyclo[3.1.0]hexan-2-ylmethanol;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

The InChIKey is FTCGGYNWXWOHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O3.C19H19ClN6O3S.C6H11NO/c25-19-6-14(2-3-15(19)12-33)8-28-22-18(23(35)29-10-21-26-4-1-5-27-21)9-30-24(31-22)32-11-16-7-17(16)20(32)13-34;1-30(29)19-25-9-14(18(28)24-10-16-21-5-2-6-22-16)17(26-19)23-8-12-3-4-13(11-27)15(20)7-12;8-3-6-5-1-4(5)2-7-6/h1-6,9,16-17,20,33-34H,7-8,10-13H2,(H,29,35)(H,28,30,31);2-7,9,27H,8,10-11H2,1H3,(H,24,28)(H,23,25,26);4-8H,1-3H2.

What are the key properties of 3-azabicyclo[3.1.0]hexan-2-ylmethanol;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

3-azabicyclo[3.1.0]hexan-2-ylmethanol;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 1056.05 g/mol, XLogP of 3.05, 18 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azabicyclo[3.1.0]hexan-2-ylmethanol;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 158133818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).