5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one

C47H48ClF5N8O5 — CID 165405909

About 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one

5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one (PubChem CID 165405909) has the molecular formula C47H48ClF5N8O5 and a molecular weight of 935.39 g/mol. Its IUPAC name is 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
• PubChem CID: 165405909
• Molecular Formula: C47H48ClF5N8O5
• Molecular Weight: 935.39 g/mol
• Exact Mass: 934.34
• IUPAC Name: 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c(OCCNCc4cccnc4N)c4c(=O)[nH]c(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)n2)cc1
• InChI: InChI=1S/C47H48ClF5N8O5/c1-27-20-34(60(23-28-7-11-32(63-2)12-8-28)24-29-9-13-33(64-3)14-10-29)57-40(37(27)47(51,52)53)35-38(48)42(65-19-17-55-22-30-6-4-16-56-43(30)54)36-41(39(35)50)58-45(59-44(36)62)66-26-46-15-5-18-61(46)25-31(49)21-46/h4,6-14,16,20,31,55H,5,15,17-19,21-26H2,1-3H3,(H2,54,56)(H,58,59,62)/t31-,46+/m1/s1
• InChIKey: URBWWOBSRWEGCN-DTJZBGPHSA-N
• XLogP: 8.43
• TPSA: 152.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.39
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?

The IUPAC name of 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one (CID 165405909) is 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one.

What is the SMILES notation for 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?

The canonical SMILES for 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c(OCCNCc4cccnc4N)c4c(=O)[nH]c(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)n2)cc1.

What is the InChIKey of 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?

The InChIKey is URBWWOBSRWEGCN-DTJZBGPHSA-N. The full InChI is InChI=1S/C47H48ClF5N8O5/c1-27-20-34(60(23-28-7-11-32(63-2)12-8-28)24-29-9-13-33(64-3)14-10-29)57-40(37(27)47(51,52)53)35-38(48)42(65-19-17-55-22-30-6-4-16-56-43(30)54)36-41(39(35)50)58-45(59-44(36)62)66-26-46-15-5-18-61(46)25-31(49)21-46/h4,6-14,16,20,31,55H,5,15,17-19,21-26H2,1-3H3,(H2,54,56)(H,58,59,62)/t31-,46+/m1/s1.

What are the key properties of 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?

5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one has a molecular weight of 935.39 g/mol, XLogP of 8.43, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2-amino-3-pyridinyl)methylamino]ethoxy]-7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one is sourced from PubChem (CID 165405909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).