7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C90H90Cl6F3N21O6S3 — CID 164954731

IUPAC7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3C(C)C)c3nc(-c4c(N)ccc(Cl)c4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3C(C)C)c3nc(-c4c(N)ccc(Cl)c4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3C(C)C)c3nc(-c4c(N)ccc(Cl)c4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/3C30H30Cl2FN7O2S/c3*1-6-22(41)38-11-12-39(16(4)14-38)28-17-13-19(32)26(23-20(34)8-7-18(31)24(23)33)36-29(17)40(30(42)37-28)27-21(43-5)9-10-35-25(27)15(2)3/h3*6-10,13,15-16H,1,11-12,14,34H2,2-5H3/t3*16-/m000/s1
InChIKeyBAGDFRLOWVBPQM-PPBPZIMMSA-N
MW1927.76 g/mol
LogP17.82
Rot. Bonds18

About 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 164954731) has the molecular formula C90H90Cl6F3N21O6S3 and a molecular weight of 1927.76 g/mol. Its IUPAC name is 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID164954731
Molecular FormulaC90H90Cl6F3N21O6S3
Molecular Weight1927.76 g/mol
Exact Mass1923.46
IUPAC Name7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3C(C)C)c3nc(-c4c(N)ccc(Cl)c4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3C(C)C)c3nc(-c4c(N)ccc(Cl)c4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3C(C)C)c3nc(-c4c(N)ccc(Cl)c4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/3C30H30Cl2FN7O2S/c3*1-6-22(41)38-11-12-39(16(4)14-38)28-17-13-19(32)26(23-20(34)8-7-18(31)24(23)33)36-29(17)40(30(42)37-28)27-21(43-5)9-10-35-25(27)15(2)3/h3*6-10,13,15-16H,1,11-12,14,34H2,2-5H3/t3*16-/m000/s1
InChIKeyBAGDFRLOWVBPQM-PPBPZIMMSA-N
XLogP17.82
TPSA330.72 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001927.76
LogP ≤ 517.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 164954731) is 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3C(C)C)c3nc(-c4c(N)ccc(Cl)c4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3C(C)C)c3nc(-c4c(N)ccc(Cl)c4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3C(C)C)c3nc(-c4c(N)ccc(Cl)c4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is BAGDFRLOWVBPQM-PPBPZIMMSA-N. The full InChI is InChI=1S/3C30H30Cl2FN7O2S/c3*1-6-22(41)38-11-12-39(16(4)14-38)28-17-13-19(32)26(23-20(34)8-7-18(31)24(23)33)36-29(17)40(30(42)37-28)27-21(43-5)9-10-35-25(27)15(2)3/h3*6-10,13,15-16H,1,11-12,14,34H2,2-5H3/t3*16-/m000/s1.
What are the key properties of 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1927.76 g/mol, XLogP of 17.82, 18 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 164954731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).