(2R)-1-[6-chloro-1-[4-[(E)-3-[(3S)-4-[6-chloro-7-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylic acid

C65H64Cl2F2N12O7 — CID 146254688

About (2R)-1-[6-chloro-1-[4-[(E)-3-[(3S)-4-[6-chloro-7-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylic acid

(2R)-1-[6-chloro-1-[4-[(E)-3-[(3S)-4-[6-chloro-7-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylic acid (PubChem CID 146254688) has the molecular formula C65H64Cl2F2N12O7 and a molecular weight of 1234.21 g/mol. Its IUPAC name is (2R)-1-[6-chloro-1-[4-[(E)-3-[(3S)-4-[6-chloro-7-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[6-chloro-1-[4-[(E)-3-[(3S)-4-[6-chloro-7-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylic acid
• PubChem CID: 146254688
• Molecular Formula: C65H64Cl2F2N12O7
• Molecular Weight: 1234.21 g/mol
• Exact Mass: 1232.44
• IUPAC Name: (2R)-1-[6-chloro-1-[4-[(E)-3-[(3S)-4-[6-chloro-7-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylic acid
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cc(/C=C/C(=O)N4CCN(C5=NC(O)N(c6c(C)ccnc6C(C)C)c6nc(-c7cc(C(=O)NC8CC8)ccc7F)c(Cl)cc65)[C@@H](C)C4)cc3CC)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C(=O)O)C1
• InChI: InChI=1S/C65H64Cl2F2N12O7/c1-8-38-27-37(28-39(9-2)57(38)81-61-45(31-46(66)54(72-61)42-13-11-12-14-48(42)68)59(75-65(81)88)79-26-24-77(51(82)10-3)33-50(79)63(85)86)15-20-52(83)76-23-25-78(36(7)32-76)58-44-30-47(67)55(43-29-40(16-19-49(43)69)62(84)71-41-17-18-41)73-60(44)80(64(87)74-58)56-35(6)21-22-70-53(56)34(4)5/h10-16,19-22,27-31,34,36,41,50,64,87H,3,8-9,17-18,23-26,32-33H2,1-2,4-7H3,(H,71,84)(H,85,86)/b20-15+/t36-,50+,64?/m0/s1
• InChIKey: UJCGJZSQHQMGCM-NAJKEBMHSA-N
• XLogP: 9.65
• TPSA: 222.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.21
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-chloro-1-[4-[(E)-3-[(3S)-4-[6-chloro-7-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylic acid?

The IUPAC name of (2R)-1-[6-chloro-1-[4-[(E)-3-[(3S)-4-[6-chloro-7-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylic acid (CID 146254688) is (2R)-1-[6-chloro-1-[4-[(E)-3-[(3S)-4-[6-chloro-7-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[6-chloro-1-[4-[(E)-3-[(3S)-4-[6-chloro-7-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[6-chloro-1-[4-[(E)-3-[(3S)-4-[6-chloro-7-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylic acid is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cc(/C=C/C(=O)N4CCN(C5=NC(O)N(c6c(C)ccnc6C(C)C)c6nc(-c7cc(C(=O)NC8CC8)ccc7F)c(Cl)cc65)[C@@H](C)C4)cc3CC)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C(=O)O)C1.

What is the InChIKey of (2R)-1-[6-chloro-1-[4-[(E)-3-[(3S)-4-[6-chloro-7-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylic acid?

The InChIKey is UJCGJZSQHQMGCM-NAJKEBMHSA-N. The full InChI is InChI=1S/C65H64Cl2F2N12O7/c1-8-38-27-37(28-39(9-2)57(38)81-61-45(31-46(66)54(72-61)42-13-11-12-14-48(42)68)59(75-65(81)88)79-26-24-77(51(82)10-3)33-50(79)63(85)86)15-20-52(83)76-23-25-78(36(7)32-76)58-44-30-47(67)55(43-29-40(16-19-49(43)69)62(84)71-41-17-18-41)73-60(44)80(64(87)74-58)56-35(6)21-22-70-53(56)34(4)5/h10-16,19-22,27-31,34,36,41,50,64,87H,3,8-9,17-18,23-26,32-33H2,1-2,4-7H3,(H,71,84)(H,85,86)/b20-15+/t36-,50+,64?/m0/s1.

What are the key properties of (2R)-1-[6-chloro-1-[4-[(E)-3-[(3S)-4-[6-chloro-7-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylic acid?

(2R)-1-[6-chloro-1-[4-[(E)-3-[(3S)-4-[6-chloro-7-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylic acid has a molecular weight of 1234.21 g/mol, XLogP of 9.65, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[6-chloro-1-[4-[(E)-3-[(3S)-4-[6-chloro-7-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylic acid is sourced from PubChem (CID 146254688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).