4-[4-(6,6-difluoro-1,4-diazepan-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol

C28H34F2N6O2 — CID 170451327

About 4-[4-(6,6-difluoro-1,4-diazepan-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-(6,6-difluoro-1,4-diazepan-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 170451327) has the molecular formula C28H34F2N6O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 4-[4-(6,6-difluoro-1,4-diazepan-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(6,6-difluoro-1,4-diazepan-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 170451327
• Molecular Formula: C28H34F2N6O2
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.27
• IUPAC Name: 4-[4-(6,6-difluoro-1,4-diazepan-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CN1CCCC1COc1nc2c(c(N3CCNCC(F)(F)C3)n1)CCN(c1cc(O)cc3ccccc13)C2
• InChI: InChI=1S/C28H34F2N6O2/c1-34-10-4-6-20(34)16-38-27-32-24-15-35(25-14-21(37)13-19-5-2-3-7-22(19)25)11-8-23(24)26(33-27)36-12-9-31-17-28(29,30)18-36/h2-3,5,7,13-14,20,31,37H,4,6,8-12,15-18H2,1H3
• InChIKey: PHSCGKJTUDWMCF-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6,6-difluoro-1,4-diazepan-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-(6,6-difluoro-1,4-diazepan-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol (CID 170451327) is 4-[4-(6,6-difluoro-1,4-diazepan-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-(6,6-difluoro-1,4-diazepan-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-(6,6-difluoro-1,4-diazepan-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol is CN1CCCC1COc1nc2c(c(N3CCNCC(F)(F)C3)n1)CCN(c1cc(O)cc3ccccc13)C2.

What is the InChIKey of 4-[4-(6,6-difluoro-1,4-diazepan-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is PHSCGKJTUDWMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O2/c1-34-10-4-6-20(34)16-38-27-32-24-15-35(25-14-21(37)13-19-5-2-3-7-22(19)25)11-8-23(24)26(33-27)36-12-9-31-17-28(29,30)18-36/h2-3,5,7,13-14,20,31,37H,4,6,8-12,15-18H2,1H3.

What are the key properties of 4-[4-(6,6-difluoro-1,4-diazepan-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?

4-[4-(6,6-difluoro-1,4-diazepan-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 524.62 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6,6-difluoro-1,4-diazepan-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170451327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).