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

C27H35ClN6O2 — CID 118158105

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NCC2CC3(CCNCC3)C2)cc1Cl
InChIInChI=1S/C27H35ClN6O2/c1-36-23-3-2-17(8-22(23)28)12-30-24-21(14-32-26(33-24)34-15-19-9-20(19)16-34)25(35)31-13-18-10-27(11-18)4-6-29-7-5-27/h2-3,8,14,18-20,29H,4-7,9-13,15-16H2,1H3,(H,31,35)(H,30,32,33)
InChIKeyZPBKOFCPSMFHTE-UHFFFAOYSA-N
MW511.07 g/mol
LogP3.72
Rot. Bonds8

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

2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide (PubChem CID 118158105) has the molecular formula C27H35ClN6O2 and a molecular weight of 511.07 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
PubChem CID118158105
Molecular FormulaC27H35ClN6O2
Molecular Weight511.07 g/mol
Exact Mass510.25
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NCC2CC3(CCNCC3)C2)cc1Cl
InChIInChI=1S/C27H35ClN6O2/c1-36-23-3-2-17(8-22(23)28)12-30-24-21(14-32-26(33-24)34-15-19-9-20(19)16-34)25(35)31-13-18-10-27(11-18)4-6-29-7-5-27/h2-3,8,14,18-20,29H,4-7,9-13,15-16H2,1H3,(H,31,35)(H,30,32,33)
InChIKeyZPBKOFCPSMFHTE-UHFFFAOYSA-N
XLogP3.72
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.07
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

Related Compounds

2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 118313616
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 73214471
tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 118157371
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 118157497
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride
CID 157174699
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 118313666
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide
CID 118313606
ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
CID 159079407
disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate
CID 86272889
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 71313531
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118720072
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
CID 71251646

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide (CID 118158105) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide is COc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NCC2CC3(CCNCC3)C2)cc1Cl.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
The InChIKey is ZPBKOFCPSMFHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O2/c1-36-23-3-2-17(8-22(23)28)12-30-24-21(14-32-26(33-24)34-15-19-9-20(19)16-34)25(35)31-13-18-10-27(11-18)4-6-29-7-5-27/h2-3,8,14,18-20,29H,4-7,9-13,15-16H2,1H3,(H,31,35)(H,30,32,33).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide has a molecular weight of 511.07 g/mol, XLogP of 3.72, 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)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 118158105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).