2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-pyridin-3-ylpyrimidin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

C32H34ClN9O3 — CID 134445954

About 2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-pyridin-3-ylpyrimidin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-pyridin-3-ylpyrimidin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 134445954) has the molecular formula C32H34ClN9O3 and a molecular weight of 628.14 g/mol. Its IUPAC name is 2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-pyridin-3-ylpyrimidin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-pyridin-3-ylpyrimidin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 134445954
• Molecular Formula: C32H34ClN9O3
• Molecular Weight: 628.14 g/mol
• Exact Mass: 627.25
• IUPAC Name: 2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-pyridin-3-ylpyrimidin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• SMILES: C/C=C(/Cl)c1c(C)nc(C2CCCN2c2nc(N)nc3c2C(=O)N(C)CN3Cc2ccc(OC)cc2)n(-c2cccnc2)c1=O
• InChI: InChI=1S/C32H34ClN9O3/c1-5-23(33)25-19(2)36-27(42(31(25)44)21-8-6-14-35-16-21)24-9-7-15-41(24)29-26-28(37-32(34)38-29)40(18-39(3)30(26)43)17-20-10-12-22(45-4)13-11-20/h5-6,8,10-14,16,24H,7,9,15,17-18H2,1-4H3,(H2,34,37,38)/b23-5+
• InChIKey: QBTDANPMOAIPRW-MUDSWDHVSA-N
• XLogP: 4.31
• TPSA: 135.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.14
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-pyridin-3-ylpyrimidin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The IUPAC name of 2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-pyridin-3-ylpyrimidin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 134445954) is 2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-pyridin-3-ylpyrimidin-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 2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-pyridin-3-ylpyrimidin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The canonical SMILES for 2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-pyridin-3-ylpyrimidin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is C/C=C(/Cl)c1c(C)nc(C2CCCN2c2nc(N)nc3c2C(=O)N(C)CN3Cc2ccc(OC)cc2)n(-c2cccnc2)c1=O.

What is the InChIKey of 2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-pyridin-3-ylpyrimidin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The InChIKey is QBTDANPMOAIPRW-MUDSWDHVSA-N. The full InChI is InChI=1S/C32H34ClN9O3/c1-5-23(33)25-19(2)36-27(42(31(25)44)21-8-6-14-35-16-21)24-9-7-15-41(24)29-26-28(37-32(34)38-29)40(18-39(3)30(26)43)17-20-10-12-22(45-4)13-11-20/h5-6,8,10-14,16,24H,7,9,15,17-18H2,1-4H3,(H2,34,37,38)/b23-5+.

What are the key properties of 2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-pyridin-3-ylpyrimidin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-pyridin-3-ylpyrimidin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 628.14 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2-[5-[(E)-1-chloroprop-1-enyl]-4-methyl-6-oxo-1-pyridin-3-ylpyrimidin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 134445954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).