4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[7-(hydroxymethyl)-6-azaspiro[2.5]octan-6-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C26H30ClN7O3 — CID 118313648

IUPAC4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[7-(hydroxymethyl)-6-azaspiro[2.5]octan-6-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ncccn1)c1cnc(N2CCC3(CC3)CC2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H30ClN7O3/c27-21-10-17(2-3-18(21)15-35)12-30-23-20(24(37)31-14-22-28-7-1-8-29-22)13-32-25(33-23)34-9-6-26(4-5-26)11-19(34)16-36/h1-3,7-8,10,13,19,35-36H,4-6,9,11-12,14-16H2,(H,31,37)(H,30,32,33)
InChIKeyQJZPJUYOVVJXRP-UHFFFAOYSA-N
MW524.03 g/mol
LogP2.70
Rot. Bonds9

About 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[7-(hydroxymethyl)-6-azaspiro[2.5]octan-6-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[7-(hydroxymethyl)-6-azaspiro[2.5]octan-6-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118313648) has the molecular formula C26H30ClN7O3 and a molecular weight of 524.03 g/mol. Its IUPAC name is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[7-(hydroxymethyl)-6-azaspiro[2.5]octan-6-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[7-(hydroxymethyl)-6-azaspiro[2.5]octan-6-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID118313648
Molecular FormulaC26H30ClN7O3
Molecular Weight524.03 g/mol
Exact Mass523.21
IUPAC Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[7-(hydroxymethyl)-6-azaspiro[2.5]octan-6-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ncccn1)c1cnc(N2CCC3(CC3)CC2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H30ClN7O3/c27-21-10-17(2-3-18(21)15-35)12-30-23-20(24(37)31-14-22-28-7-1-8-29-22)13-32-25(33-23)34-9-6-26(4-5-26)11-19(34)16-36/h1-3,7-8,10,13,19,35-36H,4-6,9,11-12,14-16H2,(H,31,37)(H,30,32,33)
InChIKeyQJZPJUYOVVJXRP-UHFFFAOYSA-N
XLogP2.70
TPSA136.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.03
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[7-(hydroxymethyl)-6-azaspiro[2.5]octan-6-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-(hydroxymethyl)-6-azaspiro[2.5]octan-6-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[7-(hydroxymethyl)-6-azaspiro[2.5]octan-6-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118313648) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[7-(hydroxymethyl)-6-azaspiro[2.5]octan-6-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[7-(hydroxymethyl)-6-azaspiro[2.5]octan-6-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[7-(hydroxymethyl)-6-azaspiro[2.5]octan-6-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is O=C(NCc1ncccn1)c1cnc(N2CCC3(CC3)CC2CO)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[7-(hydroxymethyl)-6-azaspiro[2.5]octan-6-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is QJZPJUYOVVJXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O3/c27-21-10-17(2-3-18(21)15-35)12-30-23-20(24(37)31-14-22-28-7-1-8-29-22)13-32-25(33-23)34-9-6-26(4-5-26)11-19(34)16-36/h1-3,7-8,10,13,19,35-36H,4-6,9,11-12,14-16H2,(H,31,37)(H,30,32,33).
What are the key properties of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[7-(hydroxymethyl)-6-azaspiro[2.5]octan-6-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[7-(hydroxymethyl)-6-azaspiro[2.5]octan-6-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 524.03 g/mol, XLogP of 2.70, 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-[7-(hydroxymethyl)-6-azaspiro[2.5]octan-6-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).