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

C40H42F2N6O3 — CID 175978124

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

5-cyclopropyl-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine (PubChem CID 175978124) has the molecular formula C40H42F2N6O3 and a molecular weight of 692.81 g/mol. Its IUPAC name is 5-cyclopropyl-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine.

Molecular Properties

• Compound Name: 5-cyclopropyl-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine
• PubChem CID: 175978124
• Molecular Formula: C40H42F2N6O3
• Molecular Weight: 692.81 g/mol
• Exact Mass: 692.33
• IUPAC Name: 5-cyclopropyl-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C3CC3)c(-c3ncc4cnc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)n2)cc1
• InChI: InChI=1S/C40H42F2N6O3/c1-25-17-33(47(21-26-5-11-31(49-2)12-6-26)22-27-7-13-32(50-3)14-8-27)45-37(34(25)28-9-10-28)38-35(42)36-29(19-43-38)20-44-39(46-36)51-24-40-15-4-16-48(40)23-30(41)18-40/h5-8,11-14,17,19-20,28,30H,4,9-10,15-16,18,21-24H2,1-3H3/t30-,40+/m1/s1
• InChIKey: BQJKXXUOJFDJCY-FRRBMJAGSA-N
• XLogP: 7.59
• TPSA: 85.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.81
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-cyclopropyl-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine (CID 175978124) is 5-cyclopropyl-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine.

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

The canonical SMILES for 5-cyclopropyl-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C3CC3)c(-c3ncc4cnc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)n2)cc1.

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

The InChIKey is BQJKXXUOJFDJCY-FRRBMJAGSA-N. The full InChI is InChI=1S/C40H42F2N6O3/c1-25-17-33(47(21-26-5-11-31(49-2)12-6-26)22-27-7-13-32(50-3)14-8-27)45-37(34(25)28-9-10-28)38-35(42)36-29(19-43-38)20-44-39(46-36)51-24-40-15-4-16-48(40)23-30(41)18-40/h5-8,11-14,17,19-20,28,30H,4,9-10,15-16,18,21-24H2,1-3H3/t30-,40+/m1/s1.

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

5-cyclopropyl-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine has a molecular weight of 692.81 g/mol, XLogP of 7.59, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 175978124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).