6-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C45H48F4N6O4 — CID 170704670

About 6-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170704670) has the molecular formula C45H48F4N6O4 and a molecular weight of 812.91 g/mol. Its IUPAC name is 6-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 170704670
• Molecular Formula: C45H48F4N6O4
• Molecular Weight: 812.91 g/mol
• Exact Mass: 812.37
• IUPAC Name: 6-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4OCc4ccccc4)C3)n2)cc1
• InChI: InChI=1S/C45H48F4N6O4/c1-30-22-39(54(24-31-10-14-35(56-2)15-11-31)25-32-12-16-36(57-3)17-13-32)51-41(40(30)45(47,48)49)53-21-18-37-38(27-53)50-43(52-42(37)58-28-33-8-5-4-6-9-33)59-29-44-19-7-20-55(44)26-34(46)23-44/h4-6,8-17,22,34H,7,18-21,23-29H2,1-3H3/t34-,44+/m1/s1
• InChIKey: LRTXKVKAKFUVNF-QIHXJKCDSA-N
• XLogP: 8.52
• TPSA: 85.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.91
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 170704670) is 6-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4OCc4ccccc4)C3)n2)cc1.

What is the InChIKey of 6-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is LRTXKVKAKFUVNF-QIHXJKCDSA-N. The full InChI is InChI=1S/C45H48F4N6O4/c1-30-22-39(54(24-31-10-14-35(56-2)15-11-31)25-32-12-16-36(57-3)17-13-32)51-41(40(30)45(47,48)49)53-21-18-37-38(27-53)50-43(52-42(37)58-28-33-8-5-4-6-9-33)59-29-44-19-7-20-55(44)26-34(46)23-44/h4-6,8-17,22,34H,7,18-21,23-29H2,1-3H3/t34-,44+/m1/s1.

What are the key properties of 6-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

6-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 812.91 g/mol, XLogP of 8.52, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170704670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).