2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C24H26ClN7O2 — CID 118313645

About 2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118313645) has the molecular formula C24H26ClN7O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
• PubChem CID: 118313645
• Molecular Formula: C24H26ClN7O2
• Molecular Weight: 479.97 g/mol
• Exact Mass: 479.18
• IUPAC Name: 2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
• SMILES: O=C(NCc1ncccn1)c1cnc(N2CC3CCC3C2)nc1NCc1ccc(CO)c(Cl)c1
• InChI: InChI=1S/C24H26ClN7O2/c25-20-8-15(2-3-18(20)14-33)9-28-22-19(23(34)29-11-21-26-6-1-7-27-21)10-30-24(31-22)32-12-16-4-5-17(16)13-32/h1-3,6-8,10,16-17,33H,4-5,9,11-14H2,(H,29,34)(H,28,30,31)
• InChIKey: ONMHOEISSLEFIW-UHFFFAOYSA-N
• XLogP: 2.80
• 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	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

The IUPAC name of 2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118313645) is 2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

The canonical SMILES for 2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is O=C(NCc1ncccn1)c1cnc(N2CC3CCC3C2)nc1NCc1ccc(CO)c(Cl)c1.

What is the InChIKey of 2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

The InChIKey is ONMHOEISSLEFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O2/c25-20-8-15(2-3-18(20)14-33)9-28-22-19(23(34)29-11-21-26-6-1-7-27-21)10-30-24(31-22)32-12-16-4-5-17(16)13-32/h1-3,6-8,10,16-17,33H,4-5,9,11-14H2,(H,29,34)(H,28,30,31).

What are the key properties of 2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 479.97 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).