N-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide

C38H47N5O2 — CID 177196775

IUPACN-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide
SMILESCCC1CCC(=C(c2ccc(C)cc2)c2ccc([C@@H](C)NC(=O)c3ccnc(N4CCN(C(=O)C5(C)CC5)CC4)n3)cc2)CC1
InChIInChI=1S/C38H47N5O2/c1-5-28-8-12-31(13-9-28)34(30-10-6-26(2)7-11-30)32-16-14-29(15-17-32)27(3)40-35(44)33-18-21-39-37(41-33)43-24-22-42(23-25-43)36(45)38(4)19-20-38/h6-7,10-11,14-18,21,27-28H,5,8-9,12-13,19-20,22-25H2,1-4H3,(H,40,44)/b34-31-/t27-,28?/m1/s1
InChIKeyWNWMOOYSKQJLNT-ZQERLLTBSA-N
MW605.83 g/mol
LogP7.13
Rot. Bonds8

About N-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide

N-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide (PubChem CID 177196775) has the molecular formula C38H47N5O2 and a molecular weight of 605.83 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide
PubChem CID177196775
Molecular FormulaC38H47N5O2
Molecular Weight605.83 g/mol
Exact Mass605.37
IUPAC NameN-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide
SMILESCCC1CCC(=C(c2ccc(C)cc2)c2ccc([C@@H](C)NC(=O)c3ccnc(N4CCN(C(=O)C5(C)CC5)CC4)n3)cc2)CC1
InChIInChI=1S/C38H47N5O2/c1-5-28-8-12-31(13-9-28)34(30-10-6-26(2)7-11-30)32-16-14-29(15-17-32)27(3)40-35(44)33-18-21-39-37(41-33)43-24-22-42(23-25-43)36(45)38(4)19-20-38/h6-7,10-11,14-18,21,27-28H,5,8-9,12-13,19-20,22-25H2,1-4H3,(H,40,44)/b34-31-/t27-,28?/m1/s1
InChIKeyWNWMOOYSKQJLNT-ZQERLLTBSA-N
XLogP7.13
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.83
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide (CID 177196775) is N-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide is CCC1CCC(=C(c2ccc(C)cc2)c2ccc([C@@H](C)NC(=O)c3ccnc(N4CCN(C(=O)C5(C)CC5)CC4)n3)cc2)CC1.
What is the InChIKey of N-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is WNWMOOYSKQJLNT-ZQERLLTBSA-N. The full InChI is InChI=1S/C38H47N5O2/c1-5-28-8-12-31(13-9-28)34(30-10-6-26(2)7-11-30)32-16-14-29(15-17-32)27(3)40-35(44)33-18-21-39-37(41-33)43-24-22-42(23-25-43)36(45)38(4)19-20-38/h6-7,10-11,14-18,21,27-28H,5,8-9,12-13,19-20,22-25H2,1-4H3,(H,40,44)/b34-31-/t27-,28?/m1/s1.
What are the key properties of N-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide?
N-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 605.83 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[(4-ethylcyclohexylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-2-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 177196775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).