2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide

C25H33ClN6O2 — CID 118313644

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide (PubChem CID 118313644) has the molecular formula C25H33ClN6O2 and a molecular weight of 485.03 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
• PubChem CID: 118313644
• Molecular Formula: C25H33ClN6O2
• Molecular Weight: 485.03 g/mol
• Exact Mass: 484.24
• IUPAC Name: 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
• SMILES: CN1CCC(CNC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1
• InChI: InChI=1S/C25H33ClN6O2/c1-31-6-4-16(5-7-31)10-28-24(34)21-12-29-25(32-13-19-9-20(19)14-32)30-23(21)27-11-17-2-3-18(15-33)22(26)8-17/h2-3,8,12,16,19-20,33H,4-7,9-11,13-15H2,1H3,(H,28,34)(H,27,29,30)
• InChIKey: OGBCREXLPUMDOM-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 93.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.03
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide?

The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide (CID 118313644) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide is CN1CCC(CNC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.

What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide?

The InChIKey is OGBCREXLPUMDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O2/c1-31-6-4-16(5-7-31)10-28-24(34)21-12-29-25(32-13-19-9-20(19)14-32)30-23(21)27-11-17-2-3-18(15-33)22(26)8-17/h2-3,8,12,16,19-20,33H,4-7,9-11,13-15H2,1H3,(H,28,34)(H,27,29,30).

What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide?

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide has a molecular weight of 485.03 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118313644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).