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

C21H19ClFN5O2 — CID 142482429

IUPAC6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)[nH]c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C21H19ClFN5O2/c1-3-17(29)27-8-9-28(12(2)11-27)20-14-10-15(22)18(13-6-4-5-7-16(13)23)24-19(14)25-21(30)26-20/h3-7,10,12H,1,8-9,11H2,2H3,(H,24,25,26,30)/t12-/m0/s1
InChIKeyZTVPVEDPNGAWGR-LBPRGKRZSA-N
MW427.87 g/mol
LogP3.00
Rot. Bonds3

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

6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one (PubChem CID 142482429) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one
PubChem CID142482429
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC Name6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)[nH]c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C21H19ClFN5O2/c1-3-17(29)27-8-9-28(12(2)11-27)20-14-10-15(22)18(13-6-4-5-7-16(13)23)24-19(14)25-21(30)26-20/h3-7,10,12H,1,8-9,11H2,2H3,(H,24,25,26,30)/t12-/m0/s1
InChIKeyZTVPVEDPNGAWGR-LBPRGKRZSA-N
XLogP3.00
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one (CID 142482429) is 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)[nH]c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is ZTVPVEDPNGAWGR-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c1-3-17(29)27-8-9-28(12(2)11-27)20-14-10-15(22)18(13-6-4-5-7-16(13)23)24-19(14)25-21(30)26-20/h3-7,10,12H,1,8-9,11H2,2H3,(H,24,25,26,30)/t12-/m0/s1.
What are the key properties of 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one?
6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 427.87 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 142482429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).