N-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C34H43N5O3 — CID 98090751

IUPACN-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCOc1ccc(N(C(=O)c2cc(-c3ccccc3)nc(N3CCCC3)n2)[C@@H](CC(C)C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C34H43N5O3/c1-24(2)22-31(32(40)35-26-14-8-5-9-15-26)39(27-16-18-28(42-3)19-17-27)33(41)30-23-29(25-12-6-4-7-13-25)36-34(37-30)38-20-10-11-21-38/h4,6-7,12-13,16-19,23-24,26,31H,5,8-11,14-15,20-22H2,1-3H3,(H,35,40)/t31-/m0/s1
InChIKeyNEECDCWAFAPDLT-HKBQPEDESA-N
MW569.75 g/mol
LogP6.26
Rot. Bonds10

About N-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

N-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 98090751) has the molecular formula C34H43N5O3 and a molecular weight of 569.75 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID98090751
Molecular FormulaC34H43N5O3
Molecular Weight569.75 g/mol
Exact Mass569.34
IUPAC NameN-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCOc1ccc(N(C(=O)c2cc(-c3ccccc3)nc(N3CCCC3)n2)[C@@H](CC(C)C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C34H43N5O3/c1-24(2)22-31(32(40)35-26-14-8-5-9-15-26)39(27-16-18-28(42-3)19-17-27)33(41)30-23-29(25-12-6-4-7-13-25)36-34(37-30)38-20-10-11-21-38/h4,6-7,12-13,16-19,23-24,26,31H,5,8-11,14-15,20-22H2,1-3H3,(H,35,40)/t31-/m0/s1
InChIKeyNEECDCWAFAPDLT-HKBQPEDESA-N
XLogP6.26
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-azido-N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenylpyrimidine-4-carboxamide
CID 98090745
N-[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-6-phenyl-N-propyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 45076812
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 51552791
N-[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]benzamide
CID 102144312
(2R)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-4-methylpentanamide
CID 40592877
N-(4-methoxyphenyl)-6-phenyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112934626
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180658
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 3184738
N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-phenylpyridine-2-carboxamide
CID 3206049
N-(2-methylpropyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112933703
(2S)-N-cyclohexyl-2-(4-methoxy-N-[2-(5-phenyltetrazol-2-yl)acetyl]anilino)-2-(5-methylfuran-2-yl)acetamide
CID 25309067
N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(4-methoxyphenyl)-3-methyl-5-phenyl-1H-pyrrole-2-carboxamide
CID 135264106

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 98090751) is N-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is COc1ccc(N(C(=O)c2cc(-c3ccccc3)nc(N3CCCC3)n2)[C@@H](CC(C)C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is NEECDCWAFAPDLT-HKBQPEDESA-N. The full InChI is InChI=1S/C34H43N5O3/c1-24(2)22-31(32(40)35-26-14-8-5-9-15-26)39(27-16-18-28(42-3)19-17-27)33(41)30-23-29(25-12-6-4-7-13-25)36-34(37-30)38-20-10-11-21-38/h4,6-7,12-13,16-19,23-24,26,31H,5,8-11,14-15,20-22H2,1-3H3,(H,35,40)/t31-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
N-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 569.75 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-6-phenyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 98090751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).