2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide

C25H32FN5O — CID 118313659

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
SMILESCc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(C)CC2)cc1F
InChIInChI=1S/C25H32FN5O/c1-15-3-7-20(8-4-15)29-24(32)21-12-28-25(31-13-18-10-19(18)14-31)30-23(21)27-11-17-6-5-16(2)22(26)9-17/h5-6,9,12,15,18-20H,3-4,7-8,10-11,13-14H2,1-2H3,(H,29,32)(H,27,28,30)
InChIKeyFDBRTFYKOLRTJK-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.30
Rot. Bonds6

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide (PubChem CID 118313659) has the molecular formula C25H32FN5O and a molecular weight of 437.56 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
PubChem CID118313659
Molecular FormulaC25H32FN5O
Molecular Weight437.56 g/mol
Exact Mass437.26
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
SMILESCc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(C)CC2)cc1F
InChIInChI=1S/C25H32FN5O/c1-15-3-7-20(8-4-15)29-24(32)21-12-28-25(31-13-18-10-19(18)14-31)30-23(21)27-11-17-6-5-16(2)22(26)9-17/h5-6,9,12,15,18-20H,3-4,7-8,10-11,13-14H2,1-2H3,(H,29,32)(H,27,28,30)
InChIKeyFDBRTFYKOLRTJK-UHFFFAOYSA-N
XLogP4.30
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;formaldehyde
CID 158877926
[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite
CID 144722595
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-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide
CID 118313606
tert-butyl 4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 118313605
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
disodium;2-(5-azaspiro[2.4]heptan-5-yl)-N-cyclohexyl-4-[(3,4-dimethylphenyl)methylamino]pyrimidine-5-carboxamide;hydrogen phosphite
CID 144722612
[4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite
CID 144722630
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 73214471
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
CID 71251646
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide (CID 118313659) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide is Cc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(C)CC2)cc1F.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The InChIKey is FDBRTFYKOLRTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O/c1-15-3-7-20(8-4-15)29-24(32)21-12-28-25(31-13-18-10-19(18)14-31)30-23(21)27-11-17-6-5-16(2)22(26)9-17/h5-6,9,12,15,18-20H,3-4,7-8,10-11,13-14H2,1-2H3,(H,29,32)(H,27,28,30).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).