7-(5-chloropyrimidin-2-yl)-3-[2-[(1R,2S)-2-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-methylquinazolin-4-one

About 7-(5-chloropyrimidin-2-yl)-3-[2-[(1R,2S)-2-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-methylquinazolin-4-one

7-(5-chloropyrimidin-2-yl)-3-[2-[(1R,2S)-2-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-methylquinazolin-4-one (PubChem CID 170390078) has the molecular formula C25H25ClF2N7O2P and a molecular weight of 559.95 g/mol. Its IUPAC name is 7-(5-chloropyrimidin-2-yl)-3-[2-[(1R,2S)-2-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name	7-(5-chloropyrimidin-2-yl)-3-[2-[(1R,2S)-2-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-methylquinazolin-4-one
PubChem CID	170390078
Molecular Formula	C25H25ClF2N7O2P
Molecular Weight	559.95 g/mol
Exact Mass	559.15
IUPAC Name	7-(5-chloropyrimidin-2-yl)-3-[2-[(1R,2S)-2-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-methylquinazolin-4-one
SMILES	Cc1cc2c(=O)n(CC[C@H]3CCC[C@@H]3Nc3cn[nH]c(=O)c3C(F)(F)P)cnc2cc1-c1ncc(Cl)cn1
InChI	InChI=1S/C25H25ClF2N7O2P/c1-13-7-17-19(8-16(13)22-29-9-15(26)10-30-22)31-12-35(24(17)37)6-5-14-3-2-4-18(14)33-20-11-32-34-23(36)21(20)25(27,28)38/h7-12,14,18H,2-6,38H2,1H3,(H2,33,34,36)/t14-,18+/m1/s1
InChIKey	GFRYDIOYCCWCMN-KDOFPFPSSA-N
XLogP	4.49
TPSA	118.45 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.95
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloropyrimidin-2-yl)-3-[2-[(1R,2S)-2-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-methylquinazolin-4-one?

The IUPAC name of 7-(5-chloropyrimidin-2-yl)-3-[2-[(1R,2S)-2-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-methylquinazolin-4-one (CID 170390078) is 7-(5-chloropyrimidin-2-yl)-3-[2-[(1R,2S)-2-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-methylquinazolin-4-one.

What is the SMILES notation for 7-(5-chloropyrimidin-2-yl)-3-[2-[(1R,2S)-2-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-methylquinazolin-4-one?

The canonical SMILES for 7-(5-chloropyrimidin-2-yl)-3-[2-[(1R,2S)-2-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-methylquinazolin-4-one is Cc1cc2c(=O)n(CC[C@H]3CCC[C@@H]3Nc3cn[nH]c(=O)c3C(F)(F)P)cnc2cc1-c1ncc(Cl)cn1.

What is the InChIKey of 7-(5-chloropyrimidin-2-yl)-3-[2-[(1R,2S)-2-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-methylquinazolin-4-one?

The InChIKey is GFRYDIOYCCWCMN-KDOFPFPSSA-N. The full InChI is InChI=1S/C25H25ClF2N7O2P/c1-13-7-17-19(8-16(13)22-29-9-15(26)10-30-22)31-12-35(24(17)37)6-5-14-3-2-4-18(14)33-20-11-32-34-23(36)21(20)25(27,28)38/h7-12,14,18H,2-6,38H2,1H3,(H2,33,34,36)/t14-,18+/m1/s1.

What are the key properties of 7-(5-chloropyrimidin-2-yl)-3-[2-[(1R,2S)-2-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-methylquinazolin-4-one?

7-(5-chloropyrimidin-2-yl)-3-[2-[(1R,2S)-2-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-methylquinazolin-4-one has a molecular weight of 559.95 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-chloropyrimidin-2-yl)-3-[2-[(1R,2S)-2-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-methylquinazolin-4-one is sourced from PubChem (CID 170390078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).