6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C59H53Cl2F2N11O6 — CID 146254554

IUPAC6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-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(-c3ncccc3/C(C)=C/C=C/C(=O)N3CCC[C@@H](Oc4nc(=O)n(-c5c(C)ccnc5C(C)C)c5nc(-c6ccccc6F)c(Cl)cc45)C3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C59H53Cl2F2N11O6/c1-7-46(76)71-26-27-72(35(6)30-71)54-39-28-42(61)51(48-44(63)19-11-20-45(48)75)67-55(39)74(58(78)68-54)53-37(17-12-23-65-53)33(4)14-10-21-47(77)70-25-13-15-36(31-70)80-57-40-29-41(60)50(38-16-8-9-18-43(38)62)66-56(40)73(59(79)69-57)52-34(5)22-24-64-49(52)32(2)3/h7-12,14,16-24,28-29,32,35-36,75H,1,13,15,25-27,30-31H2,2-6H3/b21-10+,33-14+/t35-,36+/m0/s1
InChIKeyQIGZKKDQVFZWMQ-WGRJNMFFSA-N
MW1121.05 g/mol
LogP9.97
Rot. Bonds12

About 6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254554) has the molecular formula C59H53Cl2F2N11O6 and a molecular weight of 1121.05 g/mol. Its IUPAC name is 6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-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 Name6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID146254554
Molecular FormulaC59H53Cl2F2N11O6
Molecular Weight1121.05 g/mol
Exact Mass1119.35
IUPAC Name6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-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(-c3ncccc3/C(C)=C/C=C/C(=O)N3CCC[C@@H](Oc4nc(=O)n(-c5c(C)ccnc5C(C)C)c5nc(-c6ccccc6F)c(Cl)cc45)C3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C59H53Cl2F2N11O6/c1-7-46(76)71-26-27-72(35(6)30-71)54-39-28-42(61)51(48-44(63)19-11-20-45(48)75)67-55(39)74(58(78)68-54)53-37(17-12-23-65-53)33(4)14-10-21-47(77)70-25-13-15-36(31-70)80-57-40-29-41(60)50(38-16-8-9-18-43(38)62)66-56(40)73(59(79)69-57)52-34(5)22-24-64-49(52)32(2)3/h7-12,14,16-24,28-29,32,35-36,75H,1,13,15,25-27,30-31H2,2-6H3/b21-10+,33-14+/t35-,36+/m0/s1
InChIKeyQIGZKKDQVFZWMQ-WGRJNMFFSA-N
XLogP9.97
TPSA194.66 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.05
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-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 6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-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 6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146254554) is 6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-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 6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-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 6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-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(-c3ncccc3/C(C)=C/C=C/C(=O)N3CCC[C@@H](Oc4nc(=O)n(-c5c(C)ccnc5C(C)C)c5nc(-c6ccccc6F)c(Cl)cc45)C3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-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 QIGZKKDQVFZWMQ-WGRJNMFFSA-N. The full InChI is InChI=1S/C59H53Cl2F2N11O6/c1-7-46(76)71-26-27-72(35(6)30-71)54-39-28-42(61)51(48-44(63)19-11-20-45(48)75)67-55(39)74(58(78)68-54)53-37(17-12-23-65-53)33(4)14-10-21-47(77)70-25-13-15-36(31-70)80-57-40-29-41(60)50(38-16-8-9-18-43(38)62)66-56(40)73(59(79)69-57)52-34(5)22-24-64-49(52)32(2)3/h7-12,14,16-24,28-29,32,35-36,75H,1,13,15,25-27,30-31H2,2-6H3/b21-10+,33-14+/t35-,36+/m0/s1.
What are the key properties of 6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-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 1121.05 g/mol, XLogP of 9.97, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[3-[(2E,4E)-6-[(3R)-3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]-6-oxohexa-2,4-dien-2-yl]-2-pyridinyl]-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 146254554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).