(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

C31H31F2N5O3 — CID 170554090

About (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 170554090) has the molecular formula C31H31F2N5O3 and a molecular weight of 559.62 g/mol. Its IUPAC name is (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
• PubChem CID: 170554090
• Molecular Formula: C31H31F2N5O3
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.24
• IUPAC Name: (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(C)c4c(N5CCC[C@@H](O)C5)nc(OC[C@@H]5CCCN5C)nc4c3F)c12
• InChI: InChI=1S/C31H31F2N5O3/c1-4-22-24(32)10-9-18-13-21(40)14-23(26(18)22)28-27(33)29-25(17(2)34-28)30(38-12-6-8-20(39)15-38)36-31(35-29)41-16-19-7-5-11-37(19)3/h1,9-10,13-14,19-20,39-40H,5-8,11-12,15-16H2,2-3H3/t19-,20+/m0/s1
• InChIKey: FKXZVBBMUXOVGB-VQTJNVASSA-N
• XLogP: 4.55
• TPSA: 94.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
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 (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

The IUPAC name of (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (CID 170554090) is (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

What is the SMILES notation for (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

The canonical SMILES for (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(C)c4c(N5CCC[C@@H](O)C5)nc(OC[C@@H]5CCCN5C)nc4c3F)c12.

What is the InChIKey of (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

The InChIKey is FKXZVBBMUXOVGB-VQTJNVASSA-N. The full InChI is InChI=1S/C31H31F2N5O3/c1-4-22-24(32)10-9-18-13-21(40)14-23(26(18)22)28-27(33)29-25(17(2)34-28)30(38-12-6-8-20(39)15-38)36-31(35-29)41-16-19-7-5-11-37(19)3/h1,9-10,13-14,19-20,39-40H,5-8,11-12,15-16H2,2-3H3/t19-,20+/m0/s1.

What are the key properties of (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 559.62 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 170554090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).