N-[(1S)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

C112H114Cl3F2N23O5 — CID 161119019

About N-[(1S)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 161119019) has the molecular formula C112H114Cl3F2N23O5 and a molecular weight of 2006.65 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
• PubChem CID: 161119019
• Molecular Formula: C112H114Cl3F2N23O5
• Molecular Weight: 2006.65 g/mol
• Exact Mass: 2003.84
• IUPAC Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
• SMILES: C#Cc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5ccc(Cl)cc5)CC4)ncnc3[nH]2)cc1.C#Cc1ccc(C2=Cc3c(ncnc3N3CCN(C(=O)N[C@@H](C)c4cccc(OC(F)F)c4)[C@H](C)C3)C2)cc1.Cc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5ccc(Cl)cc5)C(C)(C)C4)ncnc3[nH]2)cc1.Cc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(Cl)c5)[C@H](C)C4)ncnc3[nH]2)cc1
• InChI: InChI=1S/C30H29F2N5O2.C28H31ClN6O.C27H29ClN6O.C27H25ClN6O/c1-4-21-8-10-22(11-9-21)24-15-26-27(16-24)33-18-34-28(26)36-12-13-37(19(2)17-36)30(38)35-20(3)23-6-5-7-25(14-23)39-29(31)32;1-18-5-7-21(8-6-18)24-15-23-25(33-24)30-17-31-26(23)34-13-14-35(28(3,4)16-34)27(36)32-19(2)20-9-11-22(29)12-10-20;1-17-7-9-20(10-8-17)24-14-23-25(32-24)29-16-30-26(23)33-11-12-34(18(2)15-33)27(35)31-19(3)21-5-4-6-22(28)13-21;1-3-19-4-6-21(7-5-19)24-16-23-25(32-24)29-17-30-26(23)33-12-14-34(15-13-33)27(35)31-18(2)20-8-10-22(28)11-9-20/h1,5-11,14-15,18-20,29H,12-13,16-17H2,2-3H3,(H,35,38);5-12,15,17,19H,13-14,16H2,1-4H3,(H,32,36)(H,30,31,33);4-10,13-14,16,18-19H,11-12,15H2,1-3H3,(H,31,35)(H,29,30,32);1,4-11,16-18H,12-15H2,2H3,(H,31,35)(H,29,30,32)/t19-,20+;19-;18-,19+;18-/m1010/s1
• InChIKey: UKRXGUCEVPSOFU-WOGFTSGKSA-N
• XLogP: 21.52
• TPSA: 302.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2006.65
LogP ≤ 5	21.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (CID 161119019) is N-[(1S)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is C#Cc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5ccc(Cl)cc5)CC4)ncnc3[nH]2)cc1.C#Cc1ccc(C2=Cc3c(ncnc3N3CCN(C(=O)N[C@@H](C)c4cccc(OC(F)F)c4)[C@H](C)C3)C2)cc1.Cc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5ccc(Cl)cc5)C(C)(C)C4)ncnc3[nH]2)cc1.Cc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(Cl)c5)[C@H](C)C4)ncnc3[nH]2)cc1.

What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

The InChIKey is UKRXGUCEVPSOFU-WOGFTSGKSA-N. The full InChI is InChI=1S/C30H29F2N5O2.C28H31ClN6O.C27H29ClN6O.C27H25ClN6O/c1-4-21-8-10-22(11-9-21)24-15-26-27(16-24)33-18-34-28(26)36-12-13-37(19(2)17-36)30(38)35-20(3)23-6-5-7-25(14-23)39-29(31)32;1-18-5-7-21(8-6-18)24-15-23-25(33-24)30-17-31-26(23)34-13-14-35(28(3,4)16-34)27(36)32-19(2)20-9-11-22(29)12-10-20;1-17-7-9-20(10-8-17)24-14-23-25(32-24)29-16-30-26(23)33-11-12-34(18(2)15-33)27(35)31-19(3)21-5-4-6-22(28)13-21;1-3-19-4-6-21(7-5-19)24-16-23-25(32-24)29-17-30-26(23)33-12-14-34(15-13-33)27(35)31-18(2)20-8-10-22(28)11-9-20/h1,5-11,14-15,18-20,29H,12-13,16-17H2,2-3H3,(H,35,38);5-12,15,17,19H,13-14,16H2,1-4H3,(H,32,36)(H,30,31,33);4-10,13-14,16,18-19H,11-12,15H2,1-3H3,(H,31,35)(H,29,30,32);1,4-11,16-18H,12-15H2,2H3,(H,31,35)(H,29,30,32)/t19-,20+;19-;18-,19+;18-/m1010/s1.

What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

N-[(1S)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 2006.65 g/mol, XLogP of 21.52, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 161119019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).