2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one

C21H22FN7O — CID 146194873

IUPAC2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(F)cc3)c2)nc2c1NC(=O)C1(CC1)N2C
InChIInChI=1S/C21H22FN7O/c1-13-17-18(28(2)21(7-8-21)19(30)26-17)27-20(25-13)23-9-15-10-24-29(12-15)11-14-3-5-16(22)6-4-14/h3-6,10,12H,7-9,11H2,1-2H3,(H,26,30)(H,23,25,27)
InChIKeyBNCDRIZDRHKXGT-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.70
Rot. Bonds5

About 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one

2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one (PubChem CID 146194873) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one
PubChem CID146194873
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(F)cc3)c2)nc2c1NC(=O)C1(CC1)N2C
InChIInChI=1S/C21H22FN7O/c1-13-17-18(28(2)21(7-8-21)19(30)26-17)27-20(25-13)23-9-15-10-24-29(12-15)11-14-3-5-16(22)6-4-14/h3-6,10,12H,7-9,11H2,1-2H3,(H,26,30)(H,23,25,27)
InChIKeyBNCDRIZDRHKXGT-UHFFFAOYSA-N
XLogP2.70
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one 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 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one (CID 146194873) is 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one?
The canonical SMILES for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one is Cc1nc(NCc2cnn(Cc3ccc(F)cc3)c2)nc2c1NC(=O)C1(CC1)N2C.
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one?
The InChIKey is BNCDRIZDRHKXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-13-17-18(28(2)21(7-8-21)19(30)26-17)27-20(25-13)23-9-15-10-24-29(12-15)11-14-3-5-16(22)6-4-14/h3-6,10,12H,7-9,11H2,1-2H3,(H,26,30)(H,23,25,27).
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one?
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one has a molecular weight of 407.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethylspiro[5H-pteridine-7,1'-cyclopropane]-6-one is sourced from PubChem (CID 146194873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).