5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C29H31F2N5O — CID 171786603

About 5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 171786603) has the molecular formula C29H31F2N5O and a molecular weight of 503.60 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 171786603
• Molecular Formula: C29H31F2N5O
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H]5CN5CCCC5)nc(C)nc4c3F)c12
• InChI: InChI=1S/C29H31F2N5O/c1-3-21-24(30)9-8-18-13-20(37)14-22(25(18)21)27-26(31)28-23(15-32-27)29(34-17(2)33-28)36-12-6-7-19(36)16-35-10-4-5-11-35/h8-9,13-15,19,37H,3-7,10-12,16H2,1-2H3/t19-/m0/s1
• InChIKey: XDZAZOQIZZAYPB-IBGZPJMESA-N
• XLogP: 5.76
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 171786603) is 5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H]5CN5CCCC5)nc(C)nc4c3F)c12.

What is the InChIKey of 5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is XDZAZOQIZZAYPB-IBGZPJMESA-N. The full InChI is InChI=1S/C29H31F2N5O/c1-3-21-24(30)9-8-18-13-20(37)14-22(25(18)21)27-26(31)28-23(15-32-27)29(34-17(2)33-28)36-12-6-7-19(36)16-35-10-4-5-11-35/h8-9,13-15,19,37H,3-7,10-12,16H2,1-2H3/t19-/m0/s1.

What are the key properties of 5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 503.60 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 171786603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).