4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

C33H29ClFN7O3 — CID 140862233

About 4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 140862233) has the molecular formula C33H29ClFN7O3 and a molecular weight of 626.09 g/mol. Its IUPAC name is 4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 140862233
• Molecular Formula: C33H29ClFN7O3
• Molecular Weight: 626.09 g/mol
• Exact Mass: 625.20
• IUPAC Name: 4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• SMILES: COc1ccc(CN2CN(C)C(=O)c3c2ncnc3N2CCC[C@H]2c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)cc1
• InChI: InChI=1S/C33H29ClFN7O3/c1-39-19-40(17-20-11-13-23(45-2)14-12-20)30-28(32(39)43)31(37-18-36-30)41-15-5-10-26(41)29-38-25-9-4-8-24(34)27(25)33(44)42(29)22-7-3-6-21(35)16-22/h3-4,6-9,11-14,16,18,26H,5,10,15,17,19H2,1-2H3/t26-/m0/s1
• InChIKey: HGKDFELCHFPFTD-SANMLTNESA-N
• XLogP: 5.37
• TPSA: 96.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.09
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The IUPAC name of 4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 140862233) is 4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

What is the SMILES notation for 4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The canonical SMILES for 4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is COc1ccc(CN2CN(C)C(=O)c3c2ncnc3N2CCC[C@H]2c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)cc1.

What is the InChIKey of 4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The InChIKey is HGKDFELCHFPFTD-SANMLTNESA-N. The full InChI is InChI=1S/C33H29ClFN7O3/c1-39-19-40(17-20-11-13-23(45-2)14-12-20)30-28(32(39)43)31(37-18-36-30)41-15-5-10-26(41)29-38-25-9-4-8-24(34)27(25)33(44)42(29)22-7-3-6-21(35)16-22/h3-4,6-9,11-14,16,18,26H,5,10,15,17,19H2,1-2H3/t26-/m0/s1.

What are the key properties of 4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 626.09 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 140862233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).