4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C31H33F2N5O3 — CID 166157490

About 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 166157490) has the molecular formula C31H33F2N5O3 and a molecular weight of 561.63 g/mol. Its IUPAC name is 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 166157490
• Molecular Formula: C31H33F2N5O3
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.26
• IUPAC Name: 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: OCC1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CC1
• InChI: InChI=1S/C31H33F2N5O3/c32-21-14-31(8-3-9-38(31)16-21)18-41-30-35-28-25(29(36-30)37-10-6-19(17-39)7-11-37)15-34-27(26(28)33)24-13-22(40)12-20-4-1-2-5-23(20)24/h1-2,4-5,12-13,15,19,21,39-40H,3,6-11,14,16-18H2/t21-,31+/m1/s1
• InChIKey: VYMJQKSODGJEEC-UKPGIYTDSA-N
• XLogP: 4.85
• TPSA: 94.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 166157490) is 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is OCC1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CC1.

What is the InChIKey of 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is VYMJQKSODGJEEC-UKPGIYTDSA-N. The full InChI is InChI=1S/C31H33F2N5O3/c32-21-14-31(8-3-9-38(31)16-21)18-41-30-35-28-25(29(36-30)37-10-6-19(17-39)7-11-37)15-34-27(26(28)33)24-13-22(40)12-20-4-1-2-5-23(20)24/h1-2,4-5,12-13,15,19,21,39-40H,3,6-11,14,16-18H2/t21-,31+/m1/s1.

What are the key properties of 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 561.63 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166157490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).