3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one

C29H34ClN7O2 — CID 167526290

About 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one

3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 167526290) has the molecular formula C29H34ClN7O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one
• PubChem CID: 167526290
• Molecular Formula: C29H34ClN7O2
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.25
• IUPAC Name: 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one
• SMILES: Cc1nc2c(N3C[C@H](C)NC[C@@H]3C)nc(OC[C@@H]3CCCN3C)nc2c(=O)n1-c1cccc2cccc(Cl)c12
• InChI: InChI=1S/C29H34ClN7O2/c1-17-15-36(18(2)14-31-17)27-25-26(33-29(34-27)39-16-21-10-7-13-35(21)4)28(38)37(19(3)32-25)23-12-6-9-20-8-5-11-22(30)24(20)23/h5-6,8-9,11-12,17-18,21,31H,7,10,13-16H2,1-4H3/t17-,18-,21-/m0/s1
• InChIKey: SRYINQIKFTUNSZ-WFXMLNOXSA-N
• XLogP: 3.95
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one?

The IUPAC name of 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one (CID 167526290) is 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one?

The canonical SMILES for 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one is Cc1nc2c(N3C[C@H](C)NC[C@@H]3C)nc(OC[C@@H]3CCCN3C)nc2c(=O)n1-c1cccc2cccc(Cl)c12.

What is the InChIKey of 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one?

The InChIKey is SRYINQIKFTUNSZ-WFXMLNOXSA-N. The full InChI is InChI=1S/C29H34ClN7O2/c1-17-15-36(18(2)14-31-17)27-25-26(33-29(34-27)39-16-21-10-7-13-35(21)4)28(38)37(19(3)32-25)23-12-6-9-20-8-5-11-22(30)24(20)23/h5-6,8-9,11-12,17-18,21,31H,7,10,13-16H2,1-4H3/t17-,18-,21-/m0/s1.

What are the key properties of 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one?

3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 548.09 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 167526290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).