7-(2-amino-5-chloro-4-pyridinyl)-4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-6-chloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

C60H60Cl3FN14O4 — CID 146254475

About 7-(2-amino-5-chloro-4-pyridinyl)-4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-6-chloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

7-(2-amino-5-chloro-4-pyridinyl)-4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-6-chloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254475) has the molecular formula C60H60Cl3FN14O4 and a molecular weight of 1166.59 g/mol. Its IUPAC name is 7-(2-amino-5-chloro-4-pyridinyl)-4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-6-chloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-5-chloro-4-pyridinyl)-4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-6-chloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146254475
• Molecular Formula: C60H60Cl3FN14O4
• Molecular Weight: 1166.59 g/mol
• Exact Mass: 1164.40
• IUPAC Name: 7-(2-amino-5-chloro-4-pyridinyl)-4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-6-chloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)cc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6ccccc6C(C)C)c6nc(-c7cc(N)ncc7Cl)c(Cl)cc56)[C@@H](C)C4)nc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C60H60Cl3FN14O4/c1-10-48(79)74-28-34(8)76(35(9)29-74)58-40-24-42(62)53(50-44(64)15-13-16-45(50)65)70-57(40)78(60(82)72-58)54-32(6)22-36(68-51(54)31(4)5)18-19-49(80)73-20-21-75(33(7)27-73)55-39-23-41(61)52(38-25-47(66)67-26-43(38)63)69-56(39)77(59(81)71-55)46-17-12-11-14-37(46)30(2)3/h10-19,22-26,30-31,33-35H,1,20-21,27-29,65H2,2-9H3,(H2,66,67)/b19-18-/t33-,34-,35-/m0/s1
• InChIKey: GKLOFNVZULFQLC-ZMJTXPGSSA-N
• XLogP: 10.18
• TPSA: 220.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.59
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-5-chloro-4-pyridinyl)-4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-6-chloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(2-amino-5-chloro-4-pyridinyl)-4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-6-chloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146254475) is 7-(2-amino-5-chloro-4-pyridinyl)-4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-6-chloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-(2-amino-5-chloro-4-pyridinyl)-4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-6-chloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(2-amino-5-chloro-4-pyridinyl)-4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-6-chloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)cc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6ccccc6C(C)C)c6nc(-c7cc(N)ncc7Cl)c(Cl)cc56)[C@@H](C)C4)nc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 7-(2-amino-5-chloro-4-pyridinyl)-4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-6-chloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is GKLOFNVZULFQLC-ZMJTXPGSSA-N. The full InChI is InChI=1S/C60H60Cl3FN14O4/c1-10-48(79)74-28-34(8)76(35(9)29-74)58-40-24-42(62)53(50-44(64)15-13-16-45(50)65)70-57(40)78(60(82)72-58)54-32(6)22-36(68-51(54)31(4)5)18-19-49(80)73-20-21-75(33(7)27-73)55-39-23-41(61)52(38-25-47(66)67-26-43(38)63)69-56(39)77(59(81)71-55)46-17-12-11-14-37(46)30(2)3/h10-19,22-26,30-31,33-35H,1,20-21,27-29,65H2,2-9H3,(H2,66,67)/b19-18-/t33-,34-,35-/m0/s1.

What are the key properties of 7-(2-amino-5-chloro-4-pyridinyl)-4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-6-chloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

7-(2-amino-5-chloro-4-pyridinyl)-4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-6-chloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1166.59 g/mol, XLogP of 10.18, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-5-chloro-4-pyridinyl)-4-[(2S)-4-[(Z)-3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-6-chloro-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).