7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(oxan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one

C32H30F3N5O4 — CID 169182342

About 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(oxan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one

7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(oxan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 169182342) has the molecular formula C32H30F3N5O4 and a molecular weight of 605.62 g/mol. Its IUPAC name is 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(oxan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(oxan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 169182342
• Molecular Formula: C32H30F3N5O4
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.22
• IUPAC Name: 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(oxan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3[nH]c(=O)c4c(NC5CCCOC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C32H30F3N5O4/c1-2-21-23(34)7-6-17-11-20(41)12-22(24(17)21)27-26(35)28-25(30(42)37-27)29(36-19-5-3-10-43-15-19)39-31(38-28)44-16-32-8-4-9-40(32)14-18(33)13-32/h1,6-7,11-12,18-19,41H,3-5,8-10,13-16H2,(H,37,42)(H,36,38,39)/t18-,19?,32+/m1/s1
• InChIKey: SRBTVEUUSSPMCI-HCLZWVAGSA-N
• XLogP: 4.65
• TPSA: 112.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(oxan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one (CID 169182342) is 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(oxan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one.

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

The canonical SMILES for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(oxan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3[nH]c(=O)c4c(NC5CCCOC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

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

The InChIKey is SRBTVEUUSSPMCI-HCLZWVAGSA-N. The full InChI is InChI=1S/C32H30F3N5O4/c1-2-21-23(34)7-6-17-11-20(41)12-22(24(17)21)27-26(35)28-25(30(42)37-27)29(36-19-5-3-10-43-15-19)39-31(38-28)44-16-32-8-4-9-40(32)14-18(33)13-32/h1,6-7,11-12,18-19,41H,3-5,8-10,13-16H2,(H,37,42)(H,36,38,39)/t18-,19?,32+/m1/s1.

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

7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(oxan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 605.62 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(oxan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 169182342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).