N-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine

C29H39FN4 — CID 134502538

IUPACN-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine
SMILESC=C/C=C(\C=C/N(C)C(CC)c1ccc(C)c(F)c1)c1ccnc(NC2CCCC(C)(C)C2)n1
InChIInChI=1S/C29H39FN4/c1-7-10-22(15-18-34(6)27(8-2)23-13-12-21(3)25(30)19-23)26-14-17-31-28(33-26)32-24-11-9-16-29(4,5)20-24/h7,10,12-15,17-19,24,27H,1,8-9,11,16,20H2,2-6H3,(H,31,32,33)/b18-15-,22-10+
InChIKeyXLDPESODZVMFTL-PSVPKSOVSA-N
MW462.66 g/mol
LogP7.47
Rot. Bonds9

About N-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine

N-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine (PubChem CID 134502538) has the molecular formula C29H39FN4 and a molecular weight of 462.66 g/mol. Its IUPAC name is N-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine
PubChem CID134502538
Molecular FormulaC29H39FN4
Molecular Weight462.66 g/mol
Exact Mass462.32
IUPAC NameN-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine
SMILESC=C/C=C(\C=C/N(C)C(CC)c1ccc(C)c(F)c1)c1ccnc(NC2CCCC(C)(C)C2)n1
InChIInChI=1S/C29H39FN4/c1-7-10-22(15-18-34(6)27(8-2)23-13-12-21(3)25(30)19-23)26-14-17-31-28(33-26)32-24-11-9-16-29(4,5)20-24/h7,10,12-15,17-19,24,27H,1,8-9,11,16,20H2,2-6H3,(H,31,32,33)/b18-15-,22-10+
InChIKeyXLDPESODZVMFTL-PSVPKSOVSA-N
XLogP7.47
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine with MolForge

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Related Compounds

N-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine
CID 134502560
N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine
CID 134502477
(E)-N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-N-methyl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]but-2-enamide
CID 155481581
2-[ethenyl(methyl)amino]-2-(3-fluoro-4-methylphenyl)ethanol
CID 144941479
2-chloro-N-(3,3-dimethylcyclohexyl)-4-methylpyridin-3-amine
CID 65484707
4-N-(3,3-dimethylcyclopentyl)-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 114542196
3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea
CID 124844787
N-cyclohexyl-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298589
N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 114544151
2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline
CID 107598041
4-N-(3,3-dimethylcyclopentyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
CID 114542208
2-(cyclopropylamino)-N-[4-(diethylamino)-2-methylphenyl]pyrimidine-4-carboxamide
CID 109295704

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine?
The IUPAC name of N-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine (CID 134502538) is N-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine is C=C/C=C(\C=C/N(C)C(CC)c1ccc(C)c(F)c1)c1ccnc(NC2CCCC(C)(C)C2)n1.
What is the InChIKey of N-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine?
The InChIKey is XLDPESODZVMFTL-PSVPKSOVSA-N. The full InChI is InChI=1S/C29H39FN4/c1-7-10-22(15-18-34(6)27(8-2)23-13-12-21(3)25(30)19-23)26-14-17-31-28(33-26)32-24-11-9-16-29(4,5)20-24/h7,10,12-15,17-19,24,27H,1,8-9,11,16,20H2,2-6H3,(H,31,32,33)/b18-15-,22-10+.
What are the key properties of N-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine?
N-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine has a molecular weight of 462.66 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 134502538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).