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

C24H26ClN7O2 — CID 118313550

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

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide (PubChem CID 118313550) has the molecular formula C24H26ClN7O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(5-methylpyrazin-2-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-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• PubChem CID: 118313550
• Molecular Formula: C24H26ClN7O2
• Molecular Weight: 479.97 g/mol
• Exact Mass: 479.18
• IUPAC Name: 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• SMILES: Cc1cnc(CNC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)cn1
• InChI: InChI=1S/C24H26ClN7O2/c1-14-6-27-19(8-26-14)9-29-23(34)20-10-30-24(32-11-17-5-18(17)12-32)31-22(20)28-7-15-2-3-16(13-33)21(25)4-15/h2-4,6,8,10,17-18,33H,5,7,9,11-13H2,1H3,(H,29,34)(H,28,30,31)
• InChIKey: KYTXWBICDZCRAO-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 116.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.97
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(5-methylpyrazin-2-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-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide (CID 118313550) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(5-methylpyrazin-2-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-[(5-methylpyrazin-2-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-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide is Cc1cnc(CNC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)cn1.

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

The InChIKey is KYTXWBICDZCRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O2/c1-14-6-27-19(8-26-14)9-29-23(34)20-10-30-24(32-11-17-5-18(17)12-32)31-22(20)28-7-15-2-3-16(13-33)21(25)4-15/h2-4,6,8,10,17-18,33H,5,7,9,11-13H2,1H3,(H,29,34)(H,28,30,31).

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

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide has a molecular weight of 479.97 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118313550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).