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

C28H31FN6O2 — CID 166157596

IUPAC4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCN1CCC[C@H]1COc1nc(N2CCCNCC2)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C28H31FN6O2/c1-34-11-4-7-19(34)17-37-28-32-26-23(27(33-28)35-12-5-9-30-10-13-35)16-31-25(24(26)29)22-15-20(36)14-18-6-2-3-8-21(18)22/h2-3,6,8,14-16,19,30,36H,4-5,7,9-13,17H2,1H3/t19-/m0/s1
InChIKeyFPVYDAVJTGVPBV-IBGZPJMESA-N
MW502.59 g/mol
LogP3.96
Rot. Bonds5

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

4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 166157596) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID166157596
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC Name4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCN1CCC[C@H]1COc1nc(N2CCCNCC2)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C28H31FN6O2/c1-34-11-4-7-19(34)17-37-28-32-26-23(27(33-28)35-12-5-9-30-10-13-35)16-31-25(24(26)29)22-15-20(36)14-18-6-2-3-8-21(18)22/h2-3,6,8,14-16,19,30,36H,4-5,7,9-13,17H2,1H3/t19-/m0/s1
InChIKeyFPVYDAVJTGVPBV-IBGZPJMESA-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-[4-(1,4-diazepan-1-yl)-8-fluoro-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-[4-(1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 166157596) is 4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CN1CCC[C@H]1COc1nc(N2CCCNCC2)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1.
What is the InChIKey of 4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is FPVYDAVJTGVPBV-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-34-11-4-7-19(34)17-37-28-32-26-23(27(33-28)35-12-5-9-30-10-13-35)16-31-25(24(26)29)22-15-20(36)14-18-6-2-3-8-21(18)22/h2-3,6,8,14-16,19,30,36H,4-5,7,9-13,17H2,1H3/t19-/m0/s1.
What are the key properties of 4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
4-[4-(1,4-diazepan-1-yl)-8-fluoro-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-[4-(1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166157596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).