7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C28H34ClFN6O — CID 138611262

About 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 138611262) has the molecular formula C28H34ClFN6O and a molecular weight of 525.07 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 138611262
• Molecular Formula: C28H34ClFN6O
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.25
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCNCC(F)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C28H34ClFN6O/c1-34-12-4-7-21(34)18-37-28-32-24-17-35(25-9-3-6-19-5-2-8-23(29)26(19)25)13-10-22(24)27(33-28)36-14-11-31-15-20(30)16-36/h2-3,5-6,8-9,20-21,31H,4,7,10-18H2,1H3/t20?,21-/m0/s1
• InChIKey: XCQLWGJXJXMCDW-LBAQZLPGSA-N
• XLogP: 4.07
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 138611262) is 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is CN1CCC[C@H]1COc1nc2c(c(N3CCNCC(F)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The InChIKey is XCQLWGJXJXMCDW-LBAQZLPGSA-N. The full InChI is InChI=1S/C28H34ClFN6O/c1-34-12-4-7-21(34)18-37-28-32-24-17-35(25-9-3-6-19-5-2-8-23(29)26(19)25)13-10-22(24)27(33-28)36-14-11-31-15-20(30)16-36/h2-3,5-6,8-9,20-21,31H,4,7,10-18H2,1H3/t20?,21-/m0/s1.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 525.07 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 138611262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).