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

C28H31FN6O2 — CID 166627014

IUPAC4-[8-fluoro-4-(3-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CCN1
InChIInChI=1S/C28H31FN6O2/c1-17-15-35(11-9-30-17)27-23-14-31-25(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/h3-4,6,8,12-14,17,19,30,36H,5,7,9-11,15-16H2,1-2H3/t17?,19-/m0/s1
InChIKeyRVQNLENBHFWBFQ-NNBQYGFHSA-N
MW502.59 g/mol
LogP3.96
Rot. Bonds5

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

4-[8-fluoro-4-(3-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 166627014) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 4-[8-fluoro-4-(3-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[8-fluoro-4-(3-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID166627014
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC Name4-[8-fluoro-4-(3-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CCN1
InChIInChI=1S/C28H31FN6O2/c1-17-15-35(11-9-30-17)27-23-14-31-25(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/h3-4,6,8,12-14,17,19,30,36H,5,7,9-11,15-16H2,1-2H3/t17?,19-/m0/s1
InChIKeyRVQNLENBHFWBFQ-NNBQYGFHSA-N
XLogP3.96
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-4-(3-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-(3-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 166627014) is 4-[8-fluoro-4-(3-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-(3-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-(3-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CCN1.
What is the InChIKey of 4-[8-fluoro-4-(3-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is RVQNLENBHFWBFQ-NNBQYGFHSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-17-15-35(11-9-30-17)27-23-14-31-25(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/h3-4,6,8,12-14,17,19,30,36H,5,7,9-11,15-16H2,1-2H3/t17?,19-/m0/s1.
What are the key properties of 4-[8-fluoro-4-(3-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
4-[8-fluoro-4-(3-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-(3-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 166627014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).