7-(2-amino-5-chloro-3,6-difluorophenyl)-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

C30H29Cl2F2N7O2S — CID 155345002

IUPAC7-(2-amino-5-chloro-3,6-difluorophenyl)-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)c(F)cc(Cl)c4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C30H29Cl2F2N7O2S/c1-6-21(42)39-9-10-40(15(4)13-39)28-16-11-18(32)26(22-23(34)17(31)12-19(33)24(22)35)37-29(16)41(30(43)38-28)27-20(44-5)7-8-36-25(27)14(2)3/h6-8,11-12,14-15H,1,9-10,13,35H2,2-5H3/t15-/m0/s1
InChIKeySQIYEYRWLZUEGL-HNNXBMFYSA-N
MW660.58 g/mol
LogP6.08
Rot. Bonds6

About 7-(2-amino-5-chloro-3,6-difluorophenyl)-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-(2-amino-5-chloro-3,6-difluorophenyl)-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 155345002) has the molecular formula C30H29Cl2F2N7O2S and a molecular weight of 660.58 g/mol. Its IUPAC name is 7-(2-amino-5-chloro-3,6-difluorophenyl)-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-(2-amino-5-chloro-3,6-difluorophenyl)-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 CID155345002
Molecular FormulaC30H29Cl2F2N7O2S
Molecular Weight660.58 g/mol
Exact Mass659.14
IUPAC Name7-(2-amino-5-chloro-3,6-difluorophenyl)-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)c(F)cc(Cl)c4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C30H29Cl2F2N7O2S/c1-6-21(42)39-9-10-40(15(4)13-39)28-16-11-18(32)26(22-23(34)17(31)12-19(33)24(22)35)37-29(16)41(30(43)38-28)27-20(44-5)7-8-36-25(27)14(2)3/h6-8,11-12,14-15H,1,9-10,13,35H2,2-5H3/t15-/m0/s1
InChIKeySQIYEYRWLZUEGL-HNNXBMFYSA-N
XLogP6.08
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.58
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-(2-amino-5-chloro-3,6-difluorophenyl)-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-(2-amino-5-chloro-3,6-difluorophenyl)-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 155345002) is 7-(2-amino-5-chloro-3,6-difluorophenyl)-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-(2-amino-5-chloro-3,6-difluorophenyl)-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-(2-amino-5-chloro-3,6-difluorophenyl)-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)c(F)cc(Cl)c4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 7-(2-amino-5-chloro-3,6-difluorophenyl)-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 SQIYEYRWLZUEGL-HNNXBMFYSA-N. The full InChI is InChI=1S/C30H29Cl2F2N7O2S/c1-6-21(42)39-9-10-40(15(4)13-39)28-16-11-18(32)26(22-23(34)17(31)12-19(33)24(22)35)37-29(16)41(30(43)38-28)27-20(44-5)7-8-36-25(27)14(2)3/h6-8,11-12,14-15H,1,9-10,13,35H2,2-5H3/t15-/m0/s1.
What are the key properties of 7-(2-amino-5-chloro-3,6-difluorophenyl)-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-(2-amino-5-chloro-3,6-difluorophenyl)-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 660.58 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-5-chloro-3,6-difluorophenyl)-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 155345002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).