4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

C29H29ClF3N5O2 — CID 164878936

About 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 164878936) has the molecular formula C29H29ClF3N5O2 and a molecular weight of 572.03 g/mol. Its IUPAC name is 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 164878936
• Molecular Formula: C29H29ClF3N5O2
• Molecular Weight: 572.03 g/mol
• Exact Mass: 571.20
• IUPAC Name: 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: CN1CCC[C@H]1COc1nc(N2CCNCC(F)(F)C2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C29H29ClF3N5O2/c1-37-9-4-6-18(37)14-40-28-35-26-22(27(36-28)38-10-8-34-15-29(32,33)16-38)13-23(30)24(25(26)31)21-12-19(39)11-17-5-2-3-7-20(17)21/h2-3,5,7,11-13,18,34,39H,4,6,8-10,14-16H2,1H3/t18-/m0/s1
• InChIKey: GUARWHPWDHQDLP-SFHVURJKSA-N
• XLogP: 5.47
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.03
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (CID 164878936) is 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is CN1CCC[C@H]1COc1nc(N2CCNCC(F)(F)C2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is GUARWHPWDHQDLP-SFHVURJKSA-N. The full InChI is InChI=1S/C29H29ClF3N5O2/c1-37-9-4-6-18(37)14-40-28-35-26-22(27(36-28)38-10-8-34-15-29(32,33)16-38)13-23(30)24(25(26)31)21-12-19(39)11-17-5-2-3-7-20(17)21/h2-3,5,7,11-13,18,34,39H,4,6,8-10,14-16H2,1H3/t18-/m0/s1.

What are the key properties of 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 572.03 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 164878936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).