(2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide

C23H21ClFN5O2 — CID 70979990

IUPAC(2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(c1cc(Cl)ccc1F)C(=O)N2c1ccccc1
InChIInChI=1S/C23H21ClFN5O2/c1-14(26-2)22(31)28-21-11-10-19-18(27-21)13-29(20-12-15(24)8-9-17(20)25)23(32)30(19)16-6-4-3-5-7-16/h3-12,14,26H,13H2,1-2H3,(H,27,28,31)/t14-/m0/s1
InChIKeyZZBVWQKMHFFIMZ-AWEZNQCLSA-N
MW453.91 g/mol
LogP4.70
Rot. Bonds5

About (2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide

(2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide (PubChem CID 70979990) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is (2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
PubChem CID70979990
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC Name(2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(c1cc(Cl)ccc1F)C(=O)N2c1ccccc1
InChIInChI=1S/C23H21ClFN5O2/c1-14(26-2)22(31)28-21-11-10-19-18(27-21)13-29(20-12-15(24)8-9-17(20)25)23(32)30(19)16-6-4-3-5-7-16/h3-12,14,26H,13H2,1-2H3,(H,27,28,31)/t14-/m0/s1
InChIKeyZZBVWQKMHFFIMZ-AWEZNQCLSA-N
XLogP4.70
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide (CID 70979990) is (2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(c1cc(Cl)ccc1F)C(=O)N2c1ccccc1.
What is the InChIKey of (2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The InChIKey is ZZBVWQKMHFFIMZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c1-14(26-2)22(31)28-21-11-10-19-18(27-21)13-29(20-12-15(24)8-9-17(20)25)23(32)30(19)16-6-4-3-5-7-16/h3-12,14,26H,13H2,1-2H3,(H,27,28,31)/t14-/m0/s1.
What are the key properties of (2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
(2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide has a molecular weight of 453.91 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(5-chloro-2-fluorophenyl)-2-oxo-1-phenyl-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 70979990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).