7-(8-chloronaphthalen-1-yl)-N-[3-(ethenyl-methylidene-oxo-λ6-sulfanyl)cyclobutyl]-N-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C31H38ClN5O2S — CID 176597033

About 7-(8-chloronaphthalen-1-yl)-N-[3-(ethenyl-methylidene-oxo-λ6-sulfanyl)cyclobutyl]-N-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

7-(8-chloronaphthalen-1-yl)-N-[3-(ethenyl-methylidene-oxo-λ6-sulfanyl)cyclobutyl]-N-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 176597033) has the molecular formula C31H38ClN5O2S and a molecular weight of 580.20 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-N-[3-(ethenyl-methylidene-oxo-λ6-sulfanyl)cyclobutyl]-N-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-N-[3-(ethenyl-methylidene-oxo-λ6-sulfanyl)cyclobutyl]-N-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 176597033
• Molecular Formula: C31H38ClN5O2S
• Molecular Weight: 580.20 g/mol
• Exact Mass: 579.24
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-N-[3-(ethenyl-methylidene-oxo-λ6-sulfanyl)cyclobutyl]-N-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
• SMILES: C=CS(=C)(=O)C1CC(N(C)c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1
• InChI: InChI=1S/C31H38ClN5O2S/c1-5-40(4,38)24-17-23(18-24)36(3)30-25-14-16-37(28-13-7-10-21-9-6-12-26(32)29(21)28)19-27(25)33-31(34-30)39-20-22-11-8-15-35(22)2/h5-7,9-10,12-13,22-24H,1,4,8,11,14-20H2,2-3H3/t22-,23?,24?,40?/m0/s1
• InChIKey: SMXMAFNHAQMNCM-SBMVTCQWSA-N
• XLogP: 5.15
• TPSA: 61.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.20
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-N-[3-(ethenyl-methylidene-oxo-λ6-sulfanyl)cyclobutyl]-N-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-N-[3-(ethenyl-methylidene-oxo-λ6-sulfanyl)cyclobutyl]-N-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 176597033) is 7-(8-chloronaphthalen-1-yl)-N-[3-(ethenyl-methylidene-oxo-λ6-sulfanyl)cyclobutyl]-N-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-N-[3-(ethenyl-methylidene-oxo-λ6-sulfanyl)cyclobutyl]-N-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-N-[3-(ethenyl-methylidene-oxo-λ6-sulfanyl)cyclobutyl]-N-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is C=CS(=C)(=O)C1CC(N(C)c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-N-[3-(ethenyl-methylidene-oxo-λ6-sulfanyl)cyclobutyl]-N-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is SMXMAFNHAQMNCM-SBMVTCQWSA-N. The full InChI is InChI=1S/C31H38ClN5O2S/c1-5-40(4,38)24-17-23(18-24)36(3)30-25-14-16-37(28-13-7-10-21-9-6-12-26(32)29(21)28)19-27(25)33-31(34-30)39-20-22-11-8-15-35(22)2/h5-7,9-10,12-13,22-24H,1,4,8,11,14-20H2,2-3H3/t22-,23?,24?,40?/m0/s1.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-N-[3-(ethenyl-methylidene-oxo-λ6-sulfanyl)cyclobutyl]-N-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

7-(8-chloronaphthalen-1-yl)-N-[3-(ethenyl-methylidene-oxo-λ6-sulfanyl)cyclobutyl]-N-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 580.20 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-N-[3-(ethenyl-methylidene-oxo-λ6-sulfanyl)cyclobutyl]-N-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 176597033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).