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

C29H28F2N6O2 — CID 157292392

IUPAC(2R)-4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ncnc3c2C=C(c2ccc(C#N)cc2)C3)C[C@H]1C)c1cccc(OC(F)F)c1
InChIInChI=1S/C29H28F2N6O2/c1-18-16-36(10-11-37(18)29(38)35-19(2)22-4-3-5-24(12-22)39-28(30)31)27-25-13-23(14-26(25)33-17-34-27)21-8-6-20(15-32)7-9-21/h3-9,12-13,17-19,28H,10-11,14,16H2,1-2H3,(H,35,38)/t18-,19+/m1/s1
InChIKeyBAYMPNUMAQXQND-MOPGFXCFSA-N
MW530.58 g/mol
LogP5.03
Rot. Bonds6

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

(2R)-4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpiperazine-1-carboxamide (PubChem CID 157292392) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is (2R)-4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpiperazine-1-carboxamide
PubChem CID157292392
Molecular FormulaC29H28F2N6O2
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Name(2R)-4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ncnc3c2C=C(c2ccc(C#N)cc2)C3)C[C@H]1C)c1cccc(OC(F)F)c1
InChIInChI=1S/C29H28F2N6O2/c1-18-16-36(10-11-37(18)29(38)35-19(2)22-4-3-5-24(12-22)39-28(30)31)27-25-13-23(14-26(25)33-17-34-27)21-8-6-20(15-32)7-9-21/h3-9,12-13,17-19,28H,10-11,14,16H2,1-2H3,(H,35,38)/t18-,19+/m1/s1
InChIKeyBAYMPNUMAQXQND-MOPGFXCFSA-N
XLogP5.03
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-Ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine
CID 166119760
N-benzyl-6-(3-methoxyphenyl)pyrimidin-4-amine
CID 3235349
(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
2-[(3-phenoxyphenyl)methylamino]-N-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 155567277
(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
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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpiperazine-1-carboxamide (CID 157292392) is (2R)-4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpiperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ncnc3c2C=C(c2ccc(C#N)cc2)C3)C[C@H]1C)c1cccc(OC(F)F)c1.
What is the InChIKey of (2R)-4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is BAYMPNUMAQXQND-MOPGFXCFSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c1-18-16-36(10-11-37(18)29(38)35-19(2)22-4-3-5-24(12-22)39-28(30)31)27-25-13-23(14-26(25)33-17-34-27)21-8-6-20(15-32)7-9-21/h3-9,12-13,17-19,28H,10-11,14,16H2,1-2H3,(H,35,38)/t18-,19+/m1/s1.
What are the key properties of (2R)-4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpiperazine-1-carboxamide?
(2R)-4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 157292392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).