2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C25H28ClN7O2 — CID 118313560

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ncccn1)c1cnc(N2CCC3(CC2)CC3)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H28ClN7O2/c26-20-12-17(2-3-18(20)16-34)13-29-22-19(23(35)30-15-21-27-8-1-9-28-21)14-31-24(32-22)33-10-6-25(4-5-25)7-11-33/h1-3,8-9,12,14,34H,4-7,10-11,13,15-16H2,(H,30,35)(H,29,31,32)
InChIKeyABOBEAODECTXKG-UHFFFAOYSA-N
MW494.00 g/mol
LogP3.33
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118313560) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID118313560
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ncccn1)c1cnc(N2CCC3(CC2)CC3)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H28ClN7O2/c26-20-12-17(2-3-18(20)16-34)13-29-22-19(23(35)30-15-21-27-8-1-9-28-21)14-31-24(32-22)33-10-6-25(4-5-25)7-11-33/h1-3,8-9,12,14,34H,4-7,10-11,13,15-16H2,(H,30,35)(H,29,31,32)
InChIKeyABOBEAODECTXKG-UHFFFAOYSA-N
XLogP3.33
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118313560) is 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is O=C(NCc1ncccn1)c1cnc(N2CCC3(CC2)CC3)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is ABOBEAODECTXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c26-20-12-17(2-3-18(20)16-34)13-29-22-19(23(35)30-15-21-27-8-1-9-28-21)14-31-24(32-22)33-10-6-25(4-5-25)7-11-33/h1-3,8-9,12,14,34H,4-7,10-11,13,15-16H2,(H,30,35)(H,29,31,32).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 494.00 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).