2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine

C35H30N8O2S — CID 141287356

IUPAC2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine
SMILESC1=COC(C2=C(c3ccc4cccnc4n3)C(c3nc4ccccc4[nH]3)(N3CCNCC3)N(c3ccco3)N2c2cccs2)C=C1
InChIInChI=1S/C35H30N8O2S/c1-2-10-26-25(9-1)39-34(40-26)35(41-19-17-36-18-20-41)31(27-15-14-24-8-5-16-37-33(24)38-27)32(28-11-3-4-21-44-28)42(30-13-7-23-46-30)43(35)29-12-6-22-45-29/h1-16,21-23,28,36H,17-20H2,(H,39,40)
InChIKeyKEWGQHRKBSXXDQ-UHFFFAOYSA-N
MW626.75 g/mol
LogP6.04
Rot. Bonds6

About 2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine

2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine (PubChem CID 141287356) has the molecular formula C35H30N8O2S and a molecular weight of 626.75 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine
PubChem CID141287356
Molecular FormulaC35H30N8O2S
Molecular Weight626.75 g/mol
Exact Mass626.22
IUPAC Name2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine
SMILESC1=COC(C2=C(c3ccc4cccnc4n3)C(c3nc4ccccc4[nH]3)(N3CCNCC3)N(c3ccco3)N2c2cccs2)C=C1
InChIInChI=1S/C35H30N8O2S/c1-2-10-26-25(9-1)39-34(40-26)35(41-19-17-36-18-20-41)31(27-15-14-24-8-5-16-37-33(24)38-27)32(28-11-3-4-21-44-28)42(30-13-7-23-46-30)43(35)29-12-6-22-45-29/h1-16,21-23,28,36H,17-20H2,(H,39,40)
InChIKeyKEWGQHRKBSXXDQ-UHFFFAOYSA-N
XLogP6.04
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(furan-2-yl)-6-pyrazin-2-yl-1-pyridin-2-yl-2-(1H-pyrrol-2-yl)-2-quinolin-2-yl-4-(1,3-thiazol-2-yl)-4H-pyrimidin-5-yl]-1,3-oxazole
CID 140995926
2-[1-(furan-2-yl)-3-(1H-imidazol-2-yl)-3-(2H-pyran-2-yl)-5-pyridin-2-yl-2-thiophen-2-ylpyrazol-4-yl]pyrimidine
CID 141142487
1-(1H-benzimidazol-2-yl)-1-(furan-2-yl)-1-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyridin-2-yl-1-pyrimidin-2-yl-4-quinolin-2-yl-5-thiophen-2-yl-3H-1,3-thiazole
CID 141169766

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine (CID 141287356) is 2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine is C1=COC(C2=C(c3ccc4cccnc4n3)C(c3nc4ccccc4[nH]3)(N3CCNCC3)N(c3ccco3)N2c2cccs2)C=C1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine?
The InChIKey is KEWGQHRKBSXXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N8O2S/c1-2-10-26-25(9-1)39-34(40-26)35(41-19-17-36-18-20-41)31(27-15-14-24-8-5-16-37-33(24)38-27)32(28-11-3-4-21-44-28)42(30-13-7-23-46-30)43(35)29-12-6-22-45-29/h1-16,21-23,28,36H,17-20H2,(H,39,40).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine?
2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine has a molecular weight of 626.75 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)-2-(furan-2-yl)-3-piperazin-1-yl-5-(2H-pyran-2-yl)-1-thiophen-2-ylpyrazol-4-yl]-1,8-naphthyridine is sourced from PubChem (CID 141287356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).