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

C28H31FN6O2 — CID 166628533

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

4-[8-fluoro-4-(2-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 166628533) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 4-[8-fluoro-4-(2-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8-fluoro-4-(2-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 166628533
• Molecular Formula: C28H31FN6O2
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.25
• IUPAC Name: 4-[8-fluoro-4-(2-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CC1CNCCN1c1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cc(O)cc4ccccc34)ncc12
• InChI: InChI=1S/C28H31FN6O2/c1-17-14-30-9-11-35(17)27-23-15-31-25(22-13-20(36)12-18-6-3-4-8-21(18)22)24(29)26(23)32-28(33-27)37-16-19-7-5-10-34(19)2/h3-4,6,8,12-13,15,17,19,30,36H,5,7,9-11,14,16H2,1-2H3/t17?,19-/m0/s1
• InChIKey: FPGOHMOSJMTNGQ-NNBQYGFHSA-N
• XLogP: 3.96
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[8-fluoro-4-(2-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 166628533) is 4-[8-fluoro-4-(2-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

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

The canonical SMILES for 4-[8-fluoro-4-(2-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CC1CNCCN1c1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cc(O)cc4ccccc34)ncc12.

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

The InChIKey is FPGOHMOSJMTNGQ-NNBQYGFHSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-17-14-30-9-11-35(17)27-23-15-31-25(22-13-20(36)12-18-6-3-4-8-21(18)22)24(29)26(23)32-28(33-27)37-16-19-7-5-10-34(19)2/h3-4,6,8,12-13,15,17,19,30,36H,5,7,9-11,14,16H2,1-2H3/t17?,19-/m0/s1.

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

4-[8-fluoro-4-(2-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 502.59 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-fluoro-4-(2-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166628533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).