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

C103H118ClFN22O5 — CID 157243009

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

N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 157243009) has the molecular formula C103H118ClFN22O5 and a molecular weight of 1798.68 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
• PubChem CID: 157243009
• Molecular Formula: C103H118ClFN22O5
• Molecular Weight: 1798.68 g/mol
• Exact Mass: 1796.93
• IUPAC Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
• SMILES: C#Cc1ccc(C2=Cc3c(ncnc3N3CCN(C(=O)N[C@@H](C)c4ccc(Cl)cc4)C(C)(C)C3)C2)cc1.COc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(C)cc34)C[C@H]2C)c1.Cc1ccc(C2=Cc3c(ncnc3N3CCN(C(=O)N[C@@H](C)c4ccc(F)cc4)C(C)(C)C3)C2)cc1.Cc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(C)cc34)C[C@H]2C)c1
• InChI: InChI=1S/C30H30ClN5O.C29H32FN5O.C22H28N6O2.C22H28N6O/c1-5-21-6-8-23(9-7-21)24-16-26-27(17-24)32-19-33-28(26)35-14-15-36(30(3,4)18-35)29(37)34-20(2)22-10-12-25(31)13-11-22;1-19-5-7-22(8-6-19)23-15-25-26(16-23)31-18-32-27(25)34-13-14-35(29(3,4)17-34)28(36)33-20(2)21-9-11-24(30)12-10-21;1-14-10-19-20(25-14)23-13-24-21(19)27-8-9-28(15(2)12-27)22(29)26-16(3)17-6-5-7-18(11-17)30-4;1-14-6-5-7-18(10-14)17(4)26-22(29)28-9-8-27(12-16(28)3)21-19-11-15(2)25-20(19)23-13-24-21/h1,6-13,16,19-20H,14-15,17-18H2,2-4H3,(H,34,37);5-12,15,18,20H,13-14,16-17H2,1-4H3,(H,33,36);5-7,10-11,13,15-16H,8-9,12H2,1-4H3,(H,26,29)(H,23,24,25);5-7,10-11,13,16-17H,8-9,12H2,1-4H3,(H,26,29)(H,23,24,25)/t2*20-;15-,16+;16-,17+/m0011/s1
• InChIKey: AVKRZCIPDBPSDI-UODCOBHGSA-N
• XLogP: 17.78
• TPSA: 286.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1798.68
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	6
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]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?

The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 157243009) is N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

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

The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is C#Cc1ccc(C2=Cc3c(ncnc3N3CCN(C(=O)N[C@@H](C)c4ccc(Cl)cc4)C(C)(C)C3)C2)cc1.COc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(C)cc34)C[C@H]2C)c1.Cc1ccc(C2=Cc3c(ncnc3N3CCN(C(=O)N[C@@H](C)c4ccc(F)cc4)C(C)(C)C3)C2)cc1.Cc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(C)cc34)C[C@H]2C)c1.

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

The InChIKey is AVKRZCIPDBPSDI-UODCOBHGSA-N. The full InChI is InChI=1S/C30H30ClN5O.C29H32FN5O.C22H28N6O2.C22H28N6O/c1-5-21-6-8-23(9-7-21)24-16-26-27(17-24)32-19-33-28(26)35-14-15-36(30(3,4)18-35)29(37)34-20(2)22-10-12-25(31)13-11-22;1-19-5-7-22(8-6-19)23-15-25-26(16-23)31-18-32-27(25)34-13-14-35(29(3,4)17-34)28(36)33-20(2)21-9-11-24(30)12-10-21;1-14-10-19-20(25-14)23-13-24-21(19)27-8-9-28(15(2)12-27)22(29)26-16(3)17-6-5-7-18(11-17)30-4;1-14-6-5-7-18(10-14)17(4)26-22(29)28-9-8-27(12-16(28)3)21-19-11-15(2)25-20(19)23-13-24-21/h1,6-13,16,19-20H,14-15,17-18H2,2-4H3,(H,34,37);5-12,15,18,20H,13-14,16-17H2,1-4H3,(H,33,36);5-7,10-11,13,15-16H,8-9,12H2,1-4H3,(H,26,29)(H,23,24,25);5-7,10-11,13,16-17H,8-9,12H2,1-4H3,(H,26,29)(H,23,24,25)/t2*20-;15-,16+;16-,17+/m0011/s1.

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

N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 1798.68 g/mol, XLogP of 17.78, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(2R)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide;(2R)-2-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 157243009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).