1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C59H62ClF3N12O5 — CID 146254384

IUPAC1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ncc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6c(CC)cccc6CC)c6nc(N7CC[C@H](F)C7)c(Cl)cc56)[C@@H](C)C4)c3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C59H62ClF3N12O5/c1-9-36-14-12-15-37(10-2)52(36)75-56-40(26-42(60)57(66-56)71-21-20-39(61)31-71)53(67-59(75)80)72-25-23-70(30-34(72)7)47(78)19-18-38-28-64-35(8)51(48(38)32(4)5)74-55-41(27-44(63)50(65-55)49-43(62)16-13-17-45(49)76)54(68-58(74)79)73-24-22-69(29-33(73)6)46(77)11-3/h11-19,26-28,32-34,39,76H,3,9-10,20-25,29-31H2,1-2,4-8H3/b19-18-/t33-,34-,39-/m0/s1
InChIKeyVJQXHJODYWDSBU-DINOPRTJSA-N
MW1111.67 g/mol
LogP8.65
Rot. Bonds12

About 1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254384) has the molecular formula C59H62ClF3N12O5 and a molecular weight of 1111.67 g/mol. Its IUPAC name is 1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID146254384
Molecular FormulaC59H62ClF3N12O5
Molecular Weight1111.67 g/mol
Exact Mass1110.46
IUPAC Name1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ncc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6c(CC)cccc6CC)c6nc(N7CC[C@H](F)C7)c(Cl)cc56)[C@@H](C)C4)c3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C59H62ClF3N12O5/c1-9-36-14-12-15-37(10-2)52(36)75-56-40(26-42(60)57(66-56)71-21-20-39(61)31-71)53(67-59(75)80)72-25-23-70(30-34(72)7)47(78)19-18-38-28-64-35(8)51(48(38)32(4)5)74-55-41(27-44(63)50(65-55)49-43(62)16-13-17-45(49)76)54(68-58(74)79)73-24-22-69(29-33(73)6)46(77)11-3/h11-19,26-28,32-34,39,76H,3,9-10,20-25,29-31H2,1-2,4-8H3/b19-18-/t33-,34-,39-/m0/s1
InChIKeyVJQXHJODYWDSBU-DINOPRTJSA-N
XLogP8.65
TPSA179.02 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.67
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146254384) is 1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ncc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6c(CC)cccc6CC)c6nc(N7CC[C@H](F)C7)c(Cl)cc56)[C@@H](C)C4)c3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is VJQXHJODYWDSBU-DINOPRTJSA-N. The full InChI is InChI=1S/C59H62ClF3N12O5/c1-9-36-14-12-15-37(10-2)52(36)75-56-40(26-42(60)57(66-56)71-21-20-39(61)31-71)53(67-59(75)80)72-25-23-70(30-34(72)7)47(78)19-18-38-28-64-35(8)51(48(38)32(4)5)74-55-41(27-44(63)50(65-55)49-43(62)16-13-17-45(49)76)54(68-58(74)79)73-24-22-69(29-33(73)6)46(77)11-3/h11-19,26-28,32-34,39,76H,3,9-10,20-25,29-31H2,1-2,4-8H3/b19-18-/t33-,34-,39-/m0/s1.
What are the key properties of 1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1111.67 g/mol, XLogP of 8.65, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(Z)-3-[(3S)-4-[6-chloro-1-(2,6-diethylphenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).