4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C27H33ClN8O2 — CID 118313562

IUPAC4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCN1CCCC2(CCN(c3ncc(C(=O)NCc4ncccn4)c(NCc4ccc(CO)c(Cl)c4)n3)C2)C1
InChIInChI=1S/C27H33ClN8O2/c1-35-10-2-6-27(17-35)7-11-36(18-27)26-33-14-21(25(38)32-15-23-29-8-3-9-30-23)24(34-26)31-13-19-4-5-20(16-37)22(28)12-19/h3-5,8-9,12,14,37H,2,6-7,10-11,13,15-18H2,1H3,(H,32,38)(H,31,33,34)
InChIKeyQZIRAEDYGWCDJY-UHFFFAOYSA-N
MW537.07 g/mol
LogP2.88
Rot. Bonds8

About 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118313562) has the molecular formula C27H33ClN8O2 and a molecular weight of 537.07 g/mol. Its IUPAC name is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID118313562
Molecular FormulaC27H33ClN8O2
Molecular Weight537.07 g/mol
Exact Mass536.24
IUPAC Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCN1CCCC2(CCN(c3ncc(C(=O)NCc4ncccn4)c(NCc4ccc(CO)c(Cl)c4)n3)C2)C1
InChIInChI=1S/C27H33ClN8O2/c1-35-10-2-6-27(17-35)7-11-36(18-27)26-33-14-21(25(38)32-15-23-29-8-3-9-30-23)24(34-26)31-13-19-4-5-20(16-37)22(28)12-19/h3-5,8-9,12,14,37H,2,6-7,10-11,13,15-18H2,1H3,(H,32,38)(H,31,33,34)
InChIKeyQZIRAEDYGWCDJY-UHFFFAOYSA-N
XLogP2.88
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.07
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-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-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118313562) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is CN1CCCC2(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-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is QZIRAEDYGWCDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN8O2/c1-35-10-2-6-27(17-35)7-11-36(18-27)26-33-14-21(25(38)32-15-23-29-8-3-9-30-23)24(34-26)31-13-19-4-5-20(16-37)22(28)12-19/h3-5,8-9,12,14,37H,2,6-7,10-11,13,15-18H2,1H3,(H,32,38)(H,31,33,34).
What are the key properties of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 537.07 g/mol, XLogP of 2.88, 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-(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).