2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid

C46H50Cl2N8O7 — CID 157085869

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid
SMILESO=C(NCc1ccccn1)c1cnc(N2CCC3(CC2)CC3)nc1OCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CCC3(CC2)CC3)nc1OCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H28ClN5O3.C20H22ClN3O4/c27-22-13-18(4-5-19(22)16-33)17-35-24-21(23(34)29-14-20-3-1-2-10-28-20)15-30-25(31-24)32-11-8-26(6-7-26)9-12-32;21-16-9-13(1-2-14(16)11-25)12-28-17-15(18(26)27)10-22-19(23-17)24-7-5-20(3-4-20)6-8-24/h1-5,10,13,15,33H,6-9,11-12,14,16-17H2,(H,29,34);1-2,9-10,25H,3-8,11-12H2,(H,26,27)
InChIKeyAEBQRDYYGIUWEX-UHFFFAOYSA-N
MW897.86 g/mol
LogP7.19
Rot. Bonds14

About 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid

2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid (PubChem CID 157085869) has the molecular formula C46H50Cl2N8O7 and a molecular weight of 897.86 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid
PubChem CID157085869
Molecular FormulaC46H50Cl2N8O7
Molecular Weight897.86 g/mol
Exact Mass896.32
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid
SMILESO=C(NCc1ccccn1)c1cnc(N2CCC3(CC2)CC3)nc1OCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CCC3(CC2)CC3)nc1OCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H28ClN5O3.C20H22ClN3O4/c27-22-13-18(4-5-19(22)16-33)17-35-24-21(23(34)29-14-20-3-1-2-10-28-20)15-30-25(31-24)32-11-8-26(6-7-26)9-12-32;21-16-9-13(1-2-14(16)11-25)12-28-17-15(18(26)27)10-22-19(23-17)24-7-5-20(3-4-20)6-8-24/h1-5,10,13,15,33H,6-9,11-12,14,16-17H2,(H,29,34);1-2,9-10,25H,3-8,11-12H2,(H,26,27)
InChIKeyAEBQRDYYGIUWEX-UHFFFAOYSA-N
XLogP7.19
TPSA196.25 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.86
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid (CID 157085869) is 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid is O=C(NCc1ccccn1)c1cnc(N2CCC3(CC2)CC3)nc1OCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CCC3(CC2)CC3)nc1OCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid?
The InChIKey is AEBQRDYYGIUWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3.C20H22ClN3O4/c27-22-13-18(4-5-19(22)16-33)17-35-24-21(23(34)29-14-20-3-1-2-10-28-20)15-30-25(31-24)32-11-8-26(6-7-26)9-12-32;21-16-9-13(1-2-14(16)11-25)12-28-17-15(18(26)27)10-22-19(23-17)24-7-5-20(3-4-20)6-8-24/h1-5,10,13,15,33H,6-9,11-12,14,16-17H2,(H,29,34);1-2,9-10,25H,3-8,11-12H2,(H,26,27).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid?
2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid has a molecular weight of 897.86 g/mol, XLogP of 7.19, 14 rotatable bonds, 4 hydrogen bond donors, and 13 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]methoxy]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 157085869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).