2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine

C35H25N9O2 — CID 141291221

IUPAC2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine
SMILESC1=CC(c2ccc[nH]2)C2(c3ncccn3)C(=C1)OC(c1ncccn1)(c1cc3ccccc3o1)C2(c1cnccn1)c1ccn[nH]1
InChIInChI=1S/C35H25N9O2/c1-2-10-26-23(7-1)21-30(45-26)35(32-41-16-6-17-42-32)34(27-12-18-43-44-27,28-22-36-19-20-38-28)33(31-39-14-5-15-40-31)24(25-9-4-13-37-25)8-3-11-29(33)46-35/h1-22,24,37H,(H,43,44)
InChIKeyKPZMIKFJRWLDRU-UHFFFAOYSA-N
MW603.65 g/mol
LogP5.29
Rot. Bonds6

About 2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine

2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine (PubChem CID 141291221) has the molecular formula C35H25N9O2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine
PubChem CID141291221
Molecular FormulaC35H25N9O2
Molecular Weight603.65 g/mol
Exact Mass603.21
IUPAC Name2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine
SMILESC1=CC(c2ccc[nH]2)C2(c3ncccn3)C(=C1)OC(c1ncccn1)(c1cc3ccccc3o1)C2(c1cnccn1)c1ccn[nH]1
InChIInChI=1S/C35H25N9O2/c1-2-10-26-23(7-1)21-30(45-26)35(32-41-16-6-17-42-32)34(27-12-18-43-44-27,28-22-36-19-20-38-28)33(31-39-14-5-15-40-31)24(25-9-4-13-37-25)8-3-11-29(33)46-35/h1-22,24,37H,(H,43,44)
InChIKeyKPZMIKFJRWLDRU-UHFFFAOYSA-N
XLogP5.29
TPSA144.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine with MolForge

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

Launch Full Analysis

Related Compounds

(S)-1-(6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 46225574
4-(furan-3-yl)-2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 136936913
3-[7-(furan-3-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 136937373
3-[7-(furan-3-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 136937643
N-[[5-[3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 136943665
3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 136944399
3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 136944401
3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 136944403
2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(furan-3-yl)-1H-imidazo[4,5-c]pyridine
CID 136944411
2-[[5-[3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
CID 136944412
3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 136944417
2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(furan-3-yl)-1H-imidazo[4,5-c]pyridine
CID 136945667

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine (CID 141291221) is 2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine is C1=CC(c2ccc[nH]2)C2(c3ncccn3)C(=C1)OC(c1ncccn1)(c1cc3ccccc3o1)C2(c1cnccn1)c1ccn[nH]1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine?
The InChIKey is KPZMIKFJRWLDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N9O2/c1-2-10-26-23(7-1)21-30(45-26)35(32-41-16-6-17-42-32)34(27-12-18-43-44-27,28-22-36-19-20-38-28)33(31-39-14-5-15-40-31)24(25-9-4-13-37-25)8-3-11-29(33)46-35/h1-22,24,37H,(H,43,44).
What are the key properties of 2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine?
2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine has a molecular weight of 603.65 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine is sourced from PubChem (CID 141291221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).