2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C24H26ClN7O2 — CID 118313585

IUPAC2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ncccn1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C24H26ClN7O2/c25-19-10-16(2-3-17(19)14-33)11-28-21-18(22(34)29-13-20-26-7-1-8-27-20)12-30-23(31-21)32-9-6-24(15-32)4-5-24/h1-3,7-8,10,12,33H,4-6,9,11,13-15H2,(H,29,34)(H,28,30,31)
InChIKeyDNROXMFOPDTBGZ-UHFFFAOYSA-N
MW479.97 g/mol
LogP2.94
Rot. Bonds8

About 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118313585) has the molecular formula C24H26ClN7O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID118313585
Molecular FormulaC24H26ClN7O2
Molecular Weight479.97 g/mol
Exact Mass479.18
IUPAC Name2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ncccn1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C24H26ClN7O2/c25-19-10-16(2-3-17(19)14-33)11-28-21-18(22(34)29-13-20-26-7-1-8-27-20)12-30-23(31-21)32-9-6-24(15-32)4-5-24/h1-3,7-8,10,12,33H,4-6,9,11,13-15H2,(H,29,34)(H,28,30,31)
InChIKeyDNROXMFOPDTBGZ-UHFFFAOYSA-N
XLogP2.94
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118313585) is 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is O=C(NCc1ncccn1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is DNROXMFOPDTBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O2/c25-19-10-16(2-3-17(19)14-33)11-28-21-18(22(34)29-13-20-26-7-1-8-27-20)12-30-23(31-21)32-9-6-24(15-32)4-5-24/h1-3,7-8,10,12,33H,4-6,9,11,13-15H2,(H,29,34)(H,28,30,31).
What are the key properties of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
2-(5-azaspiro[2.4]heptan-5-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 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).