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

C24H30FN5O2 — CID 118313593

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
SMILESCc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(O)CC2)cc1F
InChIInChI=1S/C24H30FN5O2/c1-14-2-3-15(8-21(14)25)10-26-22-20(23(32)28-18-4-6-19(31)7-5-18)11-27-24(29-22)30-12-16-9-17(16)13-30/h2-3,8,11,16-19,31H,4-7,9-10,12-13H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyMDCMBGOKYPIFCQ-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.03
Rot. Bonds6

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

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide (PubChem CID 118313593) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
PubChem CID118313593
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
SMILESCc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(O)CC2)cc1F
InChIInChI=1S/C24H30FN5O2/c1-14-2-3-15(8-21(14)25)10-26-22-20(23(32)28-18-4-6-19(31)7-5-18)11-27-24(29-22)30-12-16-9-17(16)13-30/h2-3,8,11,16-19,31H,4-7,9-10,12-13H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyMDCMBGOKYPIFCQ-UHFFFAOYSA-N
XLogP3.03
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(butylamino)-N-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 72551069
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 72793333
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide
CID 72793397
2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 72793400
4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 45488204
N-benzyl-4-(cyclohexylmethylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
CID 45488309
N-benzyl-4-(2-methylpropylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
CID 45488378
4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 45488476
N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide
CID 45488618
2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 45488649
N-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
CID 45488733
2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(oxolan-2-ylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 45489173

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-hydroxycyclohexyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide (CID 118313593) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-hydroxycyclohexyl)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-hydroxycyclohexyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide is Cc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(O)CC2)cc1F.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
The InChIKey is MDCMBGOKYPIFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-14-2-3-15(8-21(14)25)10-26-22-20(23(32)28-18-4-6-19(31)7-5-18)11-27-24(29-22)30-12-16-9-17(16)13-30/h2-3,8,11,16-19,31H,4-7,9-10,12-13H2,1H3,(H,28,32)(H,26,27,29).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-hydroxycyclohexyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).