4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide

C29H29FN6O — CID 157171097

IUPAC4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ncnc3c2C=C(c2ccc(C#N)cc2)C3)CC1(C)C)c1ccc(F)cc1
InChIInChI=1S/C29H29FN6O/c1-19(21-8-10-24(30)11-9-21)34-28(37)36-13-12-35(17-29(36,2)3)27-25-14-23(15-26(25)32-18-33-27)22-6-4-20(16-31)5-7-22/h4-11,14,18-19H,12-13,15,17H2,1-3H3,(H,34,37)/t19-/m0/s1
InChIKeyANLXBSLIWFQKFK-IBGZPJMESA-N
MW496.59 g/mol
LogP4.96
Rot. Bonds4

About 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide

4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide (PubChem CID 157171097) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide
PubChem CID157171097
Molecular FormulaC29H29FN6O
Molecular Weight496.59 g/mol
Exact Mass496.24
IUPAC Name4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ncnc3c2C=C(c2ccc(C#N)cc2)C3)CC1(C)C)c1ccc(F)cc1
InChIInChI=1S/C29H29FN6O/c1-19(21-8-10-24(30)11-9-21)34-28(37)36-13-12-35(17-29(36,2)3)27-25-14-23(15-26(25)32-18-33-27)22-6-4-20(16-31)5-7-22/h4-11,14,18-19H,12-13,15,17H2,1-3H3,(H,34,37)/t19-/m0/s1
InChIKeyANLXBSLIWFQKFK-IBGZPJMESA-N
XLogP4.96
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 148773058
4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 159155239
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
CID 73389050
4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 157097768
4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile
CID 158006379
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 86718087
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 166680271
N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 56811633
4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide
CID 158454290
N-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 154858264
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 73389456
N-(4-cyanophenyl)-3-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-1-carboxamide
CID 171984837

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide (CID 157171097) is 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ncnc3c2C=C(c2ccc(C#N)cc2)C3)CC1(C)C)c1ccc(F)cc1.
What is the InChIKey of 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide?
The InChIKey is ANLXBSLIWFQKFK-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29FN6O/c1-19(21-8-10-24(30)11-9-21)34-28(37)36-13-12-35(17-29(36,2)3)27-25-14-23(15-26(25)32-18-33-27)22-6-4-20(16-31)5-7-22/h4-11,14,18-19H,12-13,15,17H2,1-3H3,(H,34,37)/t19-/m0/s1.
What are the key properties of 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide?
4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 157171097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).