2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide

C28H37ClN6O2 — CID 118313571

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide
SMILESCN1CCC2(CC1)CC(CNC(=O)c1cnc(N3CC4CC4C3)nc1NCc1ccc(CO)c(Cl)c1)C2
InChIInChI=1S/C28H37ClN6O2/c1-34-6-4-28(5-7-34)10-19(11-28)13-31-26(37)23-14-32-27(35-15-21-9-22(21)16-35)33-25(23)30-12-18-2-3-20(17-36)24(29)8-18/h2-3,8,14,19,21-22,36H,4-7,9-13,15-17H2,1H3,(H,31,37)(H,30,32,33)
InChIKeyWMRUVZNEZYNSIL-UHFFFAOYSA-N
MW525.10 g/mol
LogP3.54
Rot. Bonds8

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide (PubChem CID 118313571) has the molecular formula C28H37ClN6O2 and a molecular weight of 525.10 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide
PubChem CID118313571
Molecular FormulaC28H37ClN6O2
Molecular Weight525.10 g/mol
Exact Mass524.27
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide
SMILESCN1CCC2(CC1)CC(CNC(=O)c1cnc(N3CC4CC4C3)nc1NCc1ccc(CO)c(Cl)c1)C2
InChIInChI=1S/C28H37ClN6O2/c1-34-6-4-28(5-7-34)10-19(11-28)13-31-26(37)23-14-32-27(35-15-21-9-22(21)16-35)33-25(23)30-12-18-2-3-20(17-36)24(29)8-18/h2-3,8,14,19,21-22,36H,4-7,9-13,15-17H2,1H3,(H,31,37)(H,30,32,33)
InChIKeyWMRUVZNEZYNSIL-UHFFFAOYSA-N
XLogP3.54
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.10
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide (CID 118313571) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide is CN1CCC2(CC1)CC(CNC(=O)c1cnc(N3CC4CC4C3)nc1NCc1ccc(CO)c(Cl)c1)C2.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide?
The InChIKey is WMRUVZNEZYNSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O2/c1-34-6-4-28(5-7-34)10-19(11-28)13-31-26(37)23-14-32-27(35-15-21-9-22(21)16-35)33-25(23)30-12-18-2-3-20(17-36)24(29)8-18/h2-3,8,14,19,21-22,36H,4-7,9-13,15-17H2,1H3,(H,31,37)(H,30,32,33).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide has a molecular weight of 525.10 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118313571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).