N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide

C25H24FN7O3 — CID 71172842

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCc1cc(CNC(=O)c2ncnc3c(NC(C)c4ccc5c(c4)NC(=O)CO5)n(C)nc23)ccc1F
InChIInChI=1S/C25H24FN7O3/c1-13-8-15(4-6-17(13)26)10-27-25(35)23-21-22(28-12-29-23)24(33(3)32-21)30-14(2)16-5-7-19-18(9-16)31-20(34)11-36-19/h4-9,12,14,30H,10-11H2,1-3H3,(H,27,35)(H,31,34)
InChIKeyUPPUJXBMRGNFCT-UHFFFAOYSA-N
MW489.51 g/mol
LogP3.24
Rot. Bonds6

About N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide

N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 71172842) has the molecular formula C25H24FN7O3 and a molecular weight of 489.51 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID71172842
Molecular FormulaC25H24FN7O3
Molecular Weight489.51 g/mol
Exact Mass489.19
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCc1cc(CNC(=O)c2ncnc3c(NC(C)c4ccc5c(c4)NC(=O)CO5)n(C)nc23)ccc1F
InChIInChI=1S/C25H24FN7O3/c1-13-8-15(4-6-17(13)26)10-27-25(35)23-21-22(28-12-29-23)24(33(3)32-21)30-14(2)16-5-7-19-18(9-16)31-20(34)11-36-19/h4-9,12,14,30H,10-11H2,1-3H3,(H,27,35)(H,31,34)
InChIKeyUPPUJXBMRGNFCT-UHFFFAOYSA-N
XLogP3.24
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide 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 N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 71172842) is N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide is Cc1cc(CNC(=O)c2ncnc3c(NC(C)c4ccc5c(c4)NC(=O)CO5)n(C)nc23)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is UPPUJXBMRGNFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O3/c1-13-8-15(4-6-17(13)26)10-27-25(35)23-21-22(28-12-29-23)24(33(3)32-21)30-14(2)16-5-7-19-18(9-16)31-20(34)11-36-19/h4-9,12,14,30H,10-11H2,1-3H3,(H,27,35)(H,31,34).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide?
N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 489.51 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 71172842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).