6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

C56H58Cl3FN12O4 — CID 146254549

IUPAC6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)CC=CC(=O)N3CCN(c4nc(=O)n(-c5ccccc5C(C)C)c5nc(Cl)c(Cl)cc45)[C@@H](C)C3)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C56H58Cl3FN12O4/c1-10-44(73)68-27-34(8)70(35(9)28-68)54-39-24-40(57)48(37-18-11-13-19-42(37)60)63-52(39)72(56(76)66-54)49-46(31(4)5)61-29-62-47(49)32(6)16-15-21-45(74)67-22-23-69(33(7)26-67)51-38-25-41(58)50(59)64-53(38)71(55(75)65-51)43-20-14-12-17-36(43)30(2)3/h10-15,17-21,24-25,29-35H,1,16,22-23,26-28H2,2-9H3/t32?,33-,34-,35-/m0/s1
InChIKeyPSTAAOOGCYWYLT-RHINSWJKSA-N
MW1088.52 g/mol
LogP10.08
Rot. Bonds12

About 6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254549) has the molecular formula C56H58Cl3FN12O4 and a molecular weight of 1088.52 g/mol. Its IUPAC name is 6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID146254549
Molecular FormulaC56H58Cl3FN12O4
Molecular Weight1088.52 g/mol
Exact Mass1086.38
IUPAC Name6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)CC=CC(=O)N3CCN(c4nc(=O)n(-c5ccccc5C(C)C)c5nc(Cl)c(Cl)cc45)[C@@H](C)C3)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C56H58Cl3FN12O4/c1-10-44(73)68-27-34(8)70(35(9)28-68)54-39-24-40(57)48(37-18-11-13-19-42(37)60)63-52(39)72(56(76)66-54)49-46(31(4)5)61-29-62-47(49)32(6)16-15-21-45(74)67-22-23-69(33(7)26-67)51-38-25-41(58)50(59)64-53(38)71(55(75)65-51)43-20-14-12-17-36(43)30(2)3/h10-15,17-21,24-25,29-35H,1,16,22-23,26-28H2,2-9H3/t32?,33-,34-,35-/m0/s1
InChIKeyPSTAAOOGCYWYLT-RHINSWJKSA-N
XLogP10.08
TPSA168.44 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.52
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146254549) is 6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)CC=CC(=O)N3CCN(c4nc(=O)n(-c5ccccc5C(C)C)c5nc(Cl)c(Cl)cc45)[C@@H](C)C3)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is PSTAAOOGCYWYLT-RHINSWJKSA-N. The full InChI is InChI=1S/C56H58Cl3FN12O4/c1-10-44(73)68-27-34(8)70(35(9)28-68)54-39-24-40(57)48(37-18-11-13-19-42(37)60)63-52(39)72(56(76)66-54)49-46(31(4)5)61-29-62-47(49)32(6)16-15-21-45(74)67-22-23-69(33(7)26-67)51-38-25-41(58)50(59)64-53(38)71(55(75)65-51)43-20-14-12-17-36(43)30(2)3/h10-15,17-21,24-25,29-35H,1,16,22-23,26-28H2,2-9H3/t32?,33-,34-,35-/m0/s1.
What are the key properties of 6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1088.52 g/mol, XLogP of 10.08, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[4-[6-[(3S)-4-[6,7-dichloro-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-6-oxohex-4-en-2-yl]-6-propan-2-ylpyrimidin-5-yl]-4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).