4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C26H31ClN8O2 — CID 118313563

IUPAC4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCN1CCC2(CCN(c3ncc(C(=O)NCc4ncccn4)c(NCc4ccc(CO)c(Cl)c4)n3)C2)C1
InChIInChI=1S/C26H31ClN8O2/c1-34-9-5-26(16-34)6-10-35(17-26)25-32-13-20(24(37)31-14-22-28-7-2-8-29-22)23(33-25)30-12-18-3-4-19(15-36)21(27)11-18/h2-4,7-8,11,13,36H,5-6,9-10,12,14-17H2,1H3,(H,31,37)(H,30,32,33)
InChIKeyKJVMDSOZGJCNEB-UHFFFAOYSA-N
MW523.04 g/mol
LogP2.49
Rot. Bonds8

About 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118313563) has the molecular formula C26H31ClN8O2 and a molecular weight of 523.04 g/mol. Its IUPAC name is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID118313563
Molecular FormulaC26H31ClN8O2
Molecular Weight523.04 g/mol
Exact Mass522.23
IUPAC Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCN1CCC2(CCN(c3ncc(C(=O)NCc4ncccn4)c(NCc4ccc(CO)c(Cl)c4)n3)C2)C1
InChIInChI=1S/C26H31ClN8O2/c1-34-9-5-26(16-34)6-10-35(17-26)25-32-13-20(24(37)31-14-22-28-7-2-8-29-22)23(33-25)30-12-18-3-4-19(15-36)21(27)11-18/h2-4,7-8,11,13,36H,5-6,9-10,12,14-17H2,1H3,(H,31,37)(H,30,32,33)
InChIKeyKJVMDSOZGJCNEB-UHFFFAOYSA-N
XLogP2.49
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.04
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118313563) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is CN1CCC2(CCN(c3ncc(C(=O)NCc4ncccn4)c(NCc4ccc(CO)c(Cl)c4)n3)C2)C1.
What is the InChIKey of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is KJVMDSOZGJCNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN8O2/c1-34-9-5-26(16-34)6-10-35(17-26)25-32-13-20(24(37)31-14-22-28-7-2-8-29-22)23(33-25)30-12-18-3-4-19(15-36)21(27)11-18/h2-4,7-8,11,13,36H,5-6,9-10,12,14-17H2,1H3,(H,31,37)(H,30,32,33).
What are the key properties of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 523.04 g/mol, XLogP of 2.49, 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-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).