3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-4-ol

C30H34FN5O3 — CID 166157538

About 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-4-ol

3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-4-ol (PubChem CID 166157538) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-4-ol.

Molecular Properties

• Compound Name: 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-4-ol
• PubChem CID: 166157538
• Molecular Formula: C30H34FN5O3
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.26
• IUPAC Name: 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-4-ol
• SMILES: CN1CCC[C@H]1COc1nc(C2CNCCCC2(C)O)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C30H34FN5O3/c1-30(38)10-6-11-32-16-24(30)26-23-15-33-27(22-14-20(37)13-18-7-3-4-9-21(18)22)25(31)28(23)35-29(34-26)39-17-19-8-5-12-36(19)2/h3-4,7,9,13-15,19,24,32,37-38H,5-6,8,10-12,16-17H2,1-2H3/t19-,24?,30?/m0/s1
• InChIKey: FFZTWZMXHWEHSX-UBMVSIQKSA-N
• XLogP: 4.38
• TPSA: 103.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-4-ol?

The IUPAC name of 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-4-ol (CID 166157538) is 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-4-ol.

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

The canonical SMILES for 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-4-ol is CN1CCC[C@H]1COc1nc(C2CNCCCC2(C)O)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1.

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

The InChIKey is FFZTWZMXHWEHSX-UBMVSIQKSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-30(38)10-6-11-32-16-24(30)26-23-15-33-27(22-14-20(37)13-18-7-3-4-9-21(18)22)25(31)28(23)35-29(34-26)39-17-19-8-5-12-36(19)2/h3-4,7,9,13-15,19,24,32,37-38H,5-6,8,10-12,16-17H2,1-2H3/t19-,24?,30?/m0/s1.

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

3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-4-ol has a molecular weight of 531.63 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-4-ol is sourced from PubChem (CID 166157538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).