6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromohexanoic acid

C115H149BrN22O14S — CID 158686097

About 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromohexanoic acid

6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromohexanoic acid (PubChem CID 158686097) has the molecular formula C115H149BrN22O14S and a molecular weight of 2175.57 g/mol. Its IUPAC name is 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromohexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromohexanoic acid
• PubChem CID: 158686097
• Molecular Formula: C115H149BrN22O14S
• Molecular Weight: 2175.57 g/mol
• Exact Mass: 2173.05
• IUPAC Name: 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromohexanoic acid
• SMILES: CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(CCCCCC(=O)O)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O.O=C(O)CCCCCBr
• InChI: InChI=1S/C53H68N10O6S.C31H40N6O4.C25H30N6O2.C6H11BrO2/c1-33-42-30-55-44(58-49(42)63(39-12-9-10-13-39)51(68)46(33)35(3)64)26-38-19-20-40(29-54-38)61-24-22-60(23-25-61)21-11-7-8-14-45(66)59-48(53(4,5)6)52(69)62-31-41(65)27-43(62)50(67)56-28-36-15-17-37(18-16-36)47-34(2)57-32-70-47;1-21-26-20-33-27(34-30(26)37(24-8-5-6-9-24)31(41)29(21)22(2)38)18-23-11-12-25(19-32-23)36-16-14-35(15-17-36)13-7-3-4-10-28(39)40;1-16-21-15-28-22(13-18-7-8-20(14-27-18)30-11-9-26-10-12-30)29-24(21)31(19-5-3-4-6-19)25(33)23(16)17(2)32;7-5-3-1-2-4-6(8)9/h15-20,29-30,32,39,41,43,48,65H,7-14,21-28,31H2,1-6H3,(H,56,67)(H,59,66);11-12,19-20,24H,3-10,13-18H2,1-2H3,(H,39,40);7-8,14-15,19,26H,3-6,9-13H2,1-2H3;1-5H2,(H,8,9)/t41-,43+,48-;;;/m1.../s1
• InChIKey: IFTIJSSITDGTGN-PITQZKSISA-N
• XLogP: 15.34
• TPSA: 447.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 38
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2175.57
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromohexanoic acid?

The IUPAC name of 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromohexanoic acid (CID 158686097) is 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromohexanoic acid.

What is the SMILES notation for 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromohexanoic acid?

The canonical SMILES for 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromohexanoic acid is CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(CCCCCC(=O)O)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O.O=C(O)CCCCCBr.

What is the InChIKey of 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromohexanoic acid?

The InChIKey is IFTIJSSITDGTGN-PITQZKSISA-N. The full InChI is InChI=1S/C53H68N10O6S.C31H40N6O4.C25H30N6O2.C6H11BrO2/c1-33-42-30-55-44(58-49(42)63(39-12-9-10-13-39)51(68)46(33)35(3)64)26-38-19-20-40(29-54-38)61-24-22-60(23-25-61)21-11-7-8-14-45(66)59-48(53(4,5)6)52(69)62-31-41(65)27-43(62)50(67)56-28-36-15-17-37(18-16-36)47-34(2)57-32-70-47;1-21-26-20-33-27(34-30(26)37(24-8-5-6-9-24)31(41)29(21)22(2)38)18-23-11-12-25(19-32-23)36-16-14-35(15-17-36)13-7-3-4-10-28(39)40;1-16-21-15-28-22(13-18-7-8-20(14-27-18)30-11-9-26-10-12-30)29-24(21)31(19-5-3-4-6-19)25(33)23(16)17(2)32;7-5-3-1-2-4-6(8)9/h15-20,29-30,32,39,41,43,48,65H,7-14,21-28,31H2,1-6H3,(H,56,67)(H,59,66);11-12,19-20,24H,3-10,13-18H2,1-2H3,(H,39,40);7-8,14-15,19,26H,3-6,9-13H2,1-2H3;1-5H2,(H,8,9)/t41-,43+,48-;;;/m1.../s1.

What are the key properties of 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromohexanoic acid?

6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromohexanoic acid has a molecular weight of 2175.57 g/mol, XLogP of 15.34, 38 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoic acid;(2S,4R)-1-[(2S)-2-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromohexanoic acid is sourced from PubChem (CID 158686097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).