6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine

C30H34ClF4N7O — CID 174230616

About 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine

6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine (PubChem CID 174230616) has the molecular formula C30H34ClF4N7O and a molecular weight of 620.10 g/mol. Its IUPAC name is 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine.

Molecular Properties

• Compound Name: 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine
• PubChem CID: 174230616
• Molecular Formula: C30H34ClF4N7O
• Molecular Weight: 620.10 g/mol
• Exact Mass: 619.24
• IUPAC Name: 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine
• SMILES: Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(C)(F)F
• InChI: InChI=1S/C30H34ClF4N7O/c1-15-8-21(36)38-26(23(15)29(2,34)35)22-20(31)9-19-25(24(22)33)39-28(40-27(19)41-12-17-4-5-18(13-41)37-17)43-14-30-6-3-7-42(30)11-16(32)10-30/h8-9,16-18,37H,3-7,10-14H2,1-2H3,(H2,36,38)/t16-,17?,18?,30+/m1/s1
• InChIKey: FOGBUCXAIGKUHY-LHYUMIIMSA-N
• XLogP: 5.38
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.10
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine?

The IUPAC name of 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine (CID 174230616) is 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine.

What is the SMILES notation for 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine?

The canonical SMILES for 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine is Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(C)(F)F.

What is the InChIKey of 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine?

The InChIKey is FOGBUCXAIGKUHY-LHYUMIIMSA-N. The full InChI is InChI=1S/C30H34ClF4N7O/c1-15-8-21(36)38-26(23(15)29(2,34)35)22-20(31)9-19-25(24(22)33)39-28(40-27(19)41-12-17-4-5-18(13-41)37-17)43-14-30-6-3-7-42(30)11-16(32)10-30/h8-9,16-18,37H,3-7,10-14H2,1-2H3,(H2,36,38)/t16-,17?,18?,30+/m1/s1.

What are the key properties of 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine?

6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine has a molecular weight of 620.10 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine is sourced from PubChem (CID 174230616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).