N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide

C28H33ClN6O2 — CID 118313567

IUPACN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide
SMILESCN1CC2(CCN(c3ncc(C(=O)NCc4ccccc4)c(NCc4ccc(CO)c(Cl)c4)n3)CC2)C1
InChIInChI=1S/C28H33ClN6O2/c1-34-18-28(19-34)9-11-35(12-10-28)27-32-16-23(26(37)31-14-20-5-3-2-4-6-20)25(33-27)30-15-21-7-8-22(17-36)24(29)13-21/h2-8,13,16,36H,9-12,14-15,17-19H2,1H3,(H,31,37)(H,30,32,33)
InChIKeyIJYZDBAOUHWIGP-UHFFFAOYSA-N
MW521.07 g/mol
LogP3.70
Rot. Bonds8

About N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide

N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide (PubChem CID 118313567) has the molecular formula C28H33ClN6O2 and a molecular weight of 521.07 g/mol. Its IUPAC name is N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide
PubChem CID118313567
Molecular FormulaC28H33ClN6O2
Molecular Weight521.07 g/mol
Exact Mass520.24
IUPAC NameN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide
SMILESCN1CC2(CCN(c3ncc(C(=O)NCc4ccccc4)c(NCc4ccc(CO)c(Cl)c4)n3)CC2)C1
InChIInChI=1S/C28H33ClN6O2/c1-34-18-28(19-34)9-11-35(12-10-28)27-32-16-23(26(37)31-14-20-5-3-2-4-6-20)25(33-27)30-15-21-7-8-22(17-36)24(29)13-21/h2-8,13,16,36H,9-12,14-15,17-19H2,1H3,(H,31,37)(H,30,32,33)
InChIKeyIJYZDBAOUHWIGP-UHFFFAOYSA-N
XLogP3.70
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.07
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide (CID 118313567) is N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide is CN1CC2(CCN(c3ncc(C(=O)NCc4ccccc4)c(NCc4ccc(CO)c(Cl)c4)n3)CC2)C1.
What is the InChIKey of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide?
The InChIKey is IJYZDBAOUHWIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O2/c1-34-18-28(19-34)9-11-35(12-10-28)27-32-16-23(26(37)31-14-20-5-3-2-4-6-20)25(33-27)30-15-21-7-8-22(17-36)24(29)13-21/h2-8,13,16,36H,9-12,14-15,17-19H2,1H3,(H,31,37)(H,30,32,33).
What are the key properties of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide?
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide has a molecular weight of 521.07 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).