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

C25H32FN5O2 — CID 118313669

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
SMILESCC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(F)c2)CC1
InChIInChI=1S/C25H32FN5O2/c1-15-2-6-20(7-3-15)29-24(33)21-11-28-25(31-12-18-9-19(18)13-31)30-23(21)27-10-16-4-5-17(14-32)22(26)8-16/h4-5,8,11,15,18-20,32H,2-3,6-7,9-10,12-14H2,1H3,(H,29,33)(H,27,28,30)
InChIKeyHXPZDSVUHGDXTH-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.48
Rot. Bonds7

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

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide (PubChem CID 118313669) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
PubChem CID118313669
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
SMILESCC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(F)c2)CC1
InChIInChI=1S/C25H32FN5O2/c1-15-2-6-20(7-3-15)29-24(33)21-11-28-25(31-12-18-9-19(18)13-31)30-23(21)27-10-16-4-5-17(14-32)22(26)8-16/h4-5,8,11,15,18-20,32H,2-3,6-7,9-10,12-14H2,1H3,(H,29,33)(H,27,28,30)
InChIKeyHXPZDSVUHGDXTH-UHFFFAOYSA-N
XLogP3.48
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 72793400
2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 72548343
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-((3-fluoro-4-methoxybenzyl)amino)-N-(trans-4-hydroxycyclohexyl)pyrimidine-5-formamide
CID 73214251
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 117849551
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrimidine-5-carboxamide
CID 117849556
N-(1-benzylpiperidin-4-yl)-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 117849567
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 117849598
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 117849602
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[1-(3-phenylpropyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 117849603
2-(ethylamino)-N-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]-5-pyrimidinecarboxamide
CID 72845464
2-[2-(hydroxymethyl)phenyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 67006596
(1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 67006650

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide (CID 118313669) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide is CC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(F)c2)CC1.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
The InChIKey is HXPZDSVUHGDXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-15-2-6-20(7-3-15)29-24(33)21-11-28-25(31-12-18-9-19(18)13-31)30-23(21)27-10-16-4-5-17(14-32)22(26)8-16/h4-5,8,11,15,18-20,32H,2-3,6-7,9-10,12-14H2,1H3,(H,29,33)(H,27,28,30).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 3.48, 7 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-(hydroxymethyl)phenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).