4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one

C34H32F3N7O3 — CID 174252357

About 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one

4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 174252357) has the molecular formula C34H32F3N7O3 and a molecular weight of 643.67 g/mol. Its IUPAC name is 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 174252357
• Molecular Formula: C34H32F3N7O3
• Molecular Weight: 643.67 g/mol
• Exact Mass: 643.25
• IUPAC Name: 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one
• SMILES: C=Cc1c(F)ccc2cc(O)cc(-c3[nH]c(=O)c4c(N[C@H](C)c5cccnc5N)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H32F3N7O3/c1-3-21-24(36)8-7-18-12-20(45)13-23(25(18)21)28-27(37)29-26(32(46)41-28)31(40-17(2)22-6-4-10-39-30(22)38)43-33(42-29)47-16-34-9-5-11-44(34)15-19(35)14-34/h3-4,6-8,10,12-13,17,19,45H,1,5,9,11,14-16H2,2H3,(H2,38,39)(H,41,46)(H,40,42,43)/t17-,19-,34+/m1/s1
• InChIKey: OOGCALPJUIVBMA-QONXBGTDSA-N
• XLogP: 5.87
• TPSA: 142.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.67
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one (CID 174252357) is 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one is C=Cc1c(F)ccc2cc(O)cc(-c3[nH]c(=O)c4c(N[C@H](C)c5cccnc5N)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one?

The InChIKey is OOGCALPJUIVBMA-QONXBGTDSA-N. The full InChI is InChI=1S/C34H32F3N7O3/c1-3-21-24(36)8-7-18-12-20(45)13-23(25(18)21)28-27(37)29-26(32(46)41-28)31(40-17(2)22-6-4-10-39-30(22)38)43-33(42-29)47-16-34-9-5-11-44(34)15-19(35)14-34/h3-4,6-8,10,12-13,17,19,45H,1,5,9,11,14-16H2,2H3,(H2,38,39)(H,41,46)(H,40,42,43)/t17-,19-,34+/m1/s1.

What are the key properties of 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one?

4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 643.67 g/mol, XLogP of 5.87, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 174252357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).