(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide

C76H76ClF3N18O4 — CID 157170639

IUPAC(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESC[C@H]1CN(c2ncnc3c2C=C(c2ccncc2)C3)CCN1C(=O)Nc1ccc(F)c(Cl)c1.C[C@H]1CN(c2ncnc3c2C=C(c2ccncc2)C3)CCN1C(=O)Nc1ccc(OC(C)(F)F)cc1.Cc1ccc(CNC(=O)N2CCN(c3ncnc4c3C=C(c3ccncc3)C4)C[C@@H]2C)cc1
InChIInChI=1S/C26H26F2N6O2.C26H28N6O.C24H22ClFN6O/c1-17-15-33(24-22-13-19(14-23(22)30-16-31-24)18-7-9-29-10-8-18)11-12-34(17)25(35)32-20-3-5-21(6-4-20)36-26(2,27)28;1-18-3-5-20(6-4-18)15-28-26(33)32-12-11-31(16-19(32)2)25-23-13-22(14-24(23)29-17-30-25)21-7-9-27-10-8-21;1-15-13-31(8-9-32(15)24(33)30-18-2-3-21(26)20(25)12-18)23-19-10-17(11-22(19)28-14-29-23)16-4-6-27-7-5-16/h3-10,13,16-17H,11-12,14-15H2,1-2H3,(H,32,35);3-10,13,17,19H,11-12,14-16H2,1-2H3,(H,28,33);2-7,10,12,14-15H,8-9,11,13H2,1H3,(H,30,33)/t17-;19-;15-/m000/s1
InChIKeyANKPRPWBXBZCSM-NSZUYQKOSA-N
MW1398.01 g/mol
LogP12.90
Rot. Bonds12

About (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide

(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 157170639) has the molecular formula C76H76ClF3N18O4 and a molecular weight of 1398.01 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID157170639
Molecular FormulaC76H76ClF3N18O4
Molecular Weight1398.01 g/mol
Exact Mass1396.59
IUPAC Name(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESC[C@H]1CN(c2ncnc3c2C=C(c2ccncc2)C3)CCN1C(=O)Nc1ccc(F)c(Cl)c1.C[C@H]1CN(c2ncnc3c2C=C(c2ccncc2)C3)CCN1C(=O)Nc1ccc(OC(C)(F)F)cc1.Cc1ccc(CNC(=O)N2CCN(c3ncnc4c3C=C(c3ccncc3)C4)C[C@@H]2C)cc1
InChIInChI=1S/C26H26F2N6O2.C26H28N6O.C24H22ClFN6O/c1-17-15-33(24-22-13-19(14-23(22)30-16-31-24)18-7-9-29-10-8-18)11-12-34(17)25(35)32-20-3-5-21(6-4-20)36-26(2,27)28;1-18-3-5-20(6-4-18)15-28-26(33)32-12-11-31(16-19(32)2)25-23-13-22(14-24(23)29-17-30-25)21-7-9-27-10-8-21;1-15-13-31(8-9-32(15)24(33)30-18-2-3-21(26)20(25)12-18)23-19-10-17(11-22(19)28-14-29-23)16-4-6-27-7-5-16/h3-10,13,16-17H,11-12,14-15H2,1-2H3,(H,32,35);3-10,13,17,19H,11-12,14-16H2,1-2H3,(H,28,33);2-7,10,12,14-15H,8-9,11,13H2,1H3,(H,30,33)/t17-;19-;15-/m000/s1
InChIKeyANKPRPWBXBZCSM-NSZUYQKOSA-N
XLogP12.90
TPSA231.98 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001398.01
LogP ≤ 512.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide with MolForge

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Related Compounds

4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 160592025
(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67344381
N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 140640613
(2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93292163
(2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-(3-chlorophenyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;(2R)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 158372571
4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 158683851
4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 90205997
N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide
CID 118068244
4-(5-fluoropyrimidin-4-yl)-2-methyl-N-(4-trimethylsilylphenyl)piperazine-1-carboxamide
CID 91007124
(2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 93292167
(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide
CID 59013881
N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-7-methyl-1,4-diazepane-1-carboxamide
CID 118068249

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 157170639) is (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide is C[C@H]1CN(c2ncnc3c2C=C(c2ccncc2)C3)CCN1C(=O)Nc1ccc(F)c(Cl)c1.C[C@H]1CN(c2ncnc3c2C=C(c2ccncc2)C3)CCN1C(=O)Nc1ccc(OC(C)(F)F)cc1.Cc1ccc(CNC(=O)N2CCN(c3ncnc4c3C=C(c3ccncc3)C4)C[C@@H]2C)cc1.
What is the InChIKey of (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is ANKPRPWBXBZCSM-NSZUYQKOSA-N. The full InChI is InChI=1S/C26H26F2N6O2.C26H28N6O.C24H22ClFN6O/c1-17-15-33(24-22-13-19(14-23(22)30-16-31-24)18-7-9-29-10-8-18)11-12-34(17)25(35)32-20-3-5-21(6-4-20)36-26(2,27)28;1-18-3-5-20(6-4-18)15-28-26(33)32-12-11-31(16-19(32)2)25-23-13-22(14-24(23)29-17-30-25)21-7-9-27-10-8-21;1-15-13-31(8-9-32(15)24(33)30-18-2-3-21(26)20(25)12-18)23-19-10-17(11-22(19)28-14-29-23)16-4-6-27-7-5-16/h3-10,13,16-17H,11-12,14-15H2,1-2H3,(H,32,35);3-10,13,17,19H,11-12,14-16H2,1-2H3,(H,28,33);2-7,10,12,14-15H,8-9,11,13H2,1H3,(H,30,33)/t17-;19-;15-/m000/s1.
What are the key properties of (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide?
(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 1398.01 g/mol, XLogP of 12.90, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 157170639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).