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

C26H34ClN5O3 — CID 118313580

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
SMILESO=C(NC1CCC(O)CC1)c1cnc(N2CCC3(CC2)CC3)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H34ClN5O3/c27-22-13-17(1-2-18(22)16-33)14-28-23-21(24(35)30-19-3-5-20(34)6-4-19)15-29-25(31-23)32-11-9-26(7-8-26)10-12-32/h1-2,13,15,19-20,33-34H,3-12,14,16H2,(H,30,35)(H,28,29,31)
InChIKeyZCDWZTGSPWQJEH-UHFFFAOYSA-N
MW500.04 g/mol
LogP3.65
Rot. Bonds7

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

2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide (PubChem CID 118313580) has the molecular formula C26H34ClN5O3 and a molecular weight of 500.04 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
PubChem CID118313580
Molecular FormulaC26H34ClN5O3
Molecular Weight500.04 g/mol
Exact Mass499.24
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
SMILESO=C(NC1CCC(O)CC1)c1cnc(N2CCC3(CC2)CC3)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H34ClN5O3/c27-22-13-17(1-2-18(22)16-33)14-28-23-21(24(35)30-19-3-5-20(34)6-4-19)15-29-25(31-23)32-11-9-26(7-8-26)10-12-32/h1-2,13,15,19-20,33-34H,3-12,14,16H2,(H,30,35)(H,28,29,31)
InChIKeyZCDWZTGSPWQJEH-UHFFFAOYSA-N
XLogP3.65
TPSA110.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.04
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide (CID 118313580) is 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide is O=C(NC1CCC(O)CC1)c1cnc(N2CCC3(CC2)CC3)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
The InChIKey is ZCDWZTGSPWQJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O3/c27-22-13-17(1-2-18(22)16-33)14-28-23-21(24(35)30-19-3-5-20(34)6-4-19)15-29-25(31-23)32-11-9-26(7-8-26)10-12-32/h1-2,13,15,19-20,33-34H,3-12,14,16H2,(H,30,35)(H,28,29,31).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide has a molecular weight of 500.04 g/mol, XLogP of 3.65, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).