4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C27H32ClN7O3 — CID 118313647

IUPAC4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ncccn1)c1cnc(N2CCC3(CCC3)CC2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C27H32ClN7O3/c28-22-11-18(3-4-19(22)16-36)13-31-24-21(25(38)32-15-23-29-8-2-9-30-23)14-33-26(34-24)35-10-7-27(5-1-6-27)12-20(35)17-37/h2-4,8-9,11,14,20,36-37H,1,5-7,10,12-13,15-17H2,(H,32,38)(H,31,33,34)
InChIKeyPEHQAJXEPBCUMT-UHFFFAOYSA-N
MW538.05 g/mol
LogP3.09
Rot. Bonds9

About 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118313647) has the molecular formula C27H32ClN7O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID118313647
Molecular FormulaC27H32ClN7O3
Molecular Weight538.05 g/mol
Exact Mass537.23
IUPAC Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ncccn1)c1cnc(N2CCC3(CCC3)CC2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C27H32ClN7O3/c28-22-11-18(3-4-19(22)16-36)13-31-24-21(25(38)32-15-23-29-8-2-9-30-23)14-33-26(34-24)35-10-7-27(5-1-6-27)12-20(35)17-37/h2-4,8-9,11,14,20,36-37H,1,5-7,10,12-13,15-17H2,(H,32,38)(H,31,33,34)
InChIKeyPEHQAJXEPBCUMT-UHFFFAOYSA-N
XLogP3.09
TPSA136.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-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-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118313647) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is O=C(NCc1ncccn1)c1cnc(N2CCC3(CCC3)CC2CO)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is PEHQAJXEPBCUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O3/c28-22-11-18(3-4-19(22)16-36)13-31-24-21(25(38)32-15-23-29-8-2-9-30-23)14-33-26(34-24)35-10-7-27(5-1-6-27)12-20(35)17-37/h2-4,8-9,11,14,20,36-37H,1,5-7,10,12-13,15-17H2,(H,32,38)(H,31,33,34).
What are the key properties of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 538.05 g/mol, XLogP of 3.09, 9 rotatable bonds, 4 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-[8-(hydroxymethyl)-7-azaspiro[3.5]nonan-7-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).