4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C24H27ClN8O2 — CID 118313565

About 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118313565) has the molecular formula C24H27ClN8O2 and a molecular weight of 494.99 g/mol. Its IUPAC name is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
• PubChem CID: 118313565
• Molecular Formula: C24H27ClN8O2
• Molecular Weight: 494.99 g/mol
• Exact Mass: 494.19
• IUPAC Name: 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
• SMILES: CN1CC2(C1)CN(c1ncc(C(=O)NCc3ncccn3)c(NCc3ccc(CO)c(Cl)c3)n1)C2
• InChI: InChI=1S/C24H27ClN8O2/c1-32-12-24(13-32)14-33(15-24)23-30-9-18(22(35)29-10-20-26-5-2-6-27-20)21(31-23)28-8-16-3-4-17(11-34)19(25)7-16/h2-7,9,34H,8,10-15H2,1H3,(H,29,35)(H,28,30,31)
• InChIKey: GZPKDQUUHZLMLZ-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 119.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.99
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

The IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118313565) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is CN1CC2(C1)CN(c1ncc(C(=O)NCc3ncccn3)c(NCc3ccc(CO)c(Cl)c3)n1)C2.

What is the InChIKey of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

The InChIKey is GZPKDQUUHZLMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O2/c1-32-12-24(13-32)14-33(15-24)23-30-9-18(22(35)29-10-20-26-5-2-6-27-20)21(31-23)28-8-16-3-4-17(11-34)19(25)7-16/h2-7,9,34H,8,10-15H2,1H3,(H,29,35)(H,28,30,31).

What are the key properties of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 494.99 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).