5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one

C23H22ClFN6O — CID 166830876

IUPAC5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2cc(N3CC[C@H](c4nccn4C)C3)nc(-c3ccc(Cl)cc3F)c2c(=O)n1C
InChIInChI=1S/C23H22ClFN6O/c1-13-27-18-11-19(31-8-6-14(12-31)22-26-7-9-29(22)2)28-21(20(18)23(32)30(13)3)16-5-4-15(24)10-17(16)25/h4-5,7,9-11,14H,6,8,12H2,1-3H3/t14-/m0/s1
InChIKeyNBRFJYGDRUGWFX-AWEZNQCLSA-N
MW452.92 g/mol
LogP3.82
Rot. Bonds3

About 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one

5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 166830876) has the molecular formula C23H22ClFN6O and a molecular weight of 452.92 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID166830876
Molecular FormulaC23H22ClFN6O
Molecular Weight452.92 g/mol
Exact Mass452.15
IUPAC Name5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2cc(N3CC[C@H](c4nccn4C)C3)nc(-c3ccc(Cl)cc3F)c2c(=O)n1C
InChIInChI=1S/C23H22ClFN6O/c1-13-27-18-11-19(31-8-6-14(12-31)22-26-7-9-29(22)2)28-21(20(18)23(32)30(13)3)16-5-4-15(24)10-17(16)25/h4-5,7,9-11,14H,6,8,12H2,1-3H3/t14-/m0/s1
InChIKeyNBRFJYGDRUGWFX-AWEZNQCLSA-N
XLogP3.82
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one (CID 166830876) is 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one is Cc1nc2cc(N3CC[C@H](c4nccn4C)C3)nc(-c3ccc(Cl)cc3F)c2c(=O)n1C.
What is the InChIKey of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NBRFJYGDRUGWFX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22ClFN6O/c1-13-27-18-11-19(31-8-6-14(12-31)22-26-7-9-29(22)2)28-21(20(18)23(32)30(13)3)16-5-4-15(24)10-17(16)25/h4-5,7,9-11,14H,6,8,12H2,1-3H3/t14-/m0/s1.
What are the key properties of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one?
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 452.92 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 166830876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).