4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide

C30H30F2N6O2 — CID 158053829

IUPAC4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ncnc3c2C=C(c2ccc(C#N)cc2)C3)CC1(C)C)c1cccc(OC(F)F)c1
InChIInChI=1S/C30H30F2N6O2/c1-19(22-5-4-6-24(13-22)40-28(31)32)36-29(39)38-12-11-37(17-30(38,2)3)27-25-14-23(15-26(25)34-18-35-27)21-9-7-20(16-33)8-10-21/h4-10,13-14,18-19,28H,11-12,15,17H2,1-3H3,(H,36,39)/t19-/m0/s1
InChIKeyFJULKMVPHOSMHS-IBGZPJMESA-N
MW544.61 g/mol
LogP5.42
Rot. Bonds6

About 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide

4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide (PubChem CID 158053829) has the molecular formula C30H30F2N6O2 and a molecular weight of 544.61 g/mol. Its IUPAC name is 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide
PubChem CID158053829
Molecular FormulaC30H30F2N6O2
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Name4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ncnc3c2C=C(c2ccc(C#N)cc2)C3)CC1(C)C)c1cccc(OC(F)F)c1
InChIInChI=1S/C30H30F2N6O2/c1-19(22-5-4-6-24(13-22)40-28(31)32)36-29(39)38-12-11-37(17-30(38,2)3)27-25-14-23(15-26(25)34-18-35-27)21-9-7-20(16-33)8-10-21/h4-10,13-14,18-19,28H,11-12,15,17H2,1-3H3,(H,36,39)/t19-/m0/s1
InChIKeyFJULKMVPHOSMHS-IBGZPJMESA-N
XLogP5.42
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-1-(6-(3-methoxyphenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 44433225
1-[1-[2-(4-Fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 44525932
(2R)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-pyrimidin-4-ylpiperazine-1-carboxamide
CID 168276072
US10131664, Example 84
CID 122621730
4-(3-Methoxyphenyl)-6-(4-methylpiperazino)-2-phenyl-5-pyrimidinecarbonitrile
CID 2767115
(3R,4S)-1-(6-(3-(trifluoromethoxy)phenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 44433232
(R)-4-[6-(4-Fluoro-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methyl-piperazine-1-carboxylic acid [(S)-1-(3-methoxy-phenyl)-ethyl]-amide
CID 73389131
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(2-methoxy-4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethyl-piperazine-1-carboxamide
CID 73389132
4-[6-(4-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-piperazine-1-carboxamide
CID 73389455
(2R)-N-[(1S)-1-(4-fluoro-3-methoxy-phenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methyl-piperazine-1-carboxamide
CID 89993975
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethyl-piperazine-1-carboxamide
CID 90114372
4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-[3-(trideuteriomethoxy)phenyl]ethyl]piperazine-1-carboxamide
CID 90114806

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide (CID 158053829) is 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]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-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ncnc3c2C=C(c2ccc(C#N)cc2)C3)CC1(C)C)c1cccc(OC(F)F)c1.
What is the InChIKey of 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide?
The InChIKey is FJULKMVPHOSMHS-IBGZPJMESA-N. The full InChI is InChI=1S/C30H30F2N6O2/c1-19(22-5-4-6-24(13-22)40-28(31)32)36-29(39)38-12-11-37(17-30(38,2)3)27-25-14-23(15-26(25)34-18-35-27)21-9-7-20(16-33)8-10-21/h4-10,13-14,18-19,28H,11-12,15,17H2,1-3H3,(H,36,39)/t19-/m0/s1.
What are the key properties of 4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide?
4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide has a molecular weight of 544.61 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 158053829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).