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

C25H24FN7O2 — CID 59462855

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESC=C1COc2ccc(C(C)Nc3n[nH]c4c(C(=O)NCc5ccc(F)c(C)c5)ncnc34)cc2N1
InChIInChI=1S/C25H24FN7O2/c1-13-8-16(4-6-18(13)26)10-27-25(34)23-21-22(28-12-29-23)24(33-32-21)31-15(3)17-5-7-20-19(9-17)30-14(2)11-35-20/h4-9,12,15,30H,2,10-11H2,1,3H3,(H,27,34)(H2,31,32,33)
InChIKeyGUDGWBKBATUZGU-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.22
Rot. Bonds6

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

N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59462855) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID59462855
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESC=C1COc2ccc(C(C)Nc3n[nH]c4c(C(=O)NCc5ccc(F)c(C)c5)ncnc34)cc2N1
InChIInChI=1S/C25H24FN7O2/c1-13-8-16(4-6-18(13)26)10-27-25(34)23-21-22(28-12-29-23)24(33-32-21)31-15(3)17-5-7-20-19(9-17)30-14(2)11-35-20/h4-9,12,15,30H,2,10-11H2,1,3H3,(H,27,34)(H2,31,32,33)
InChIKeyGUDGWBKBATUZGU-UHFFFAOYSA-N
XLogP4.22
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59462855) is N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is C=C1COc2ccc(C(C)Nc3n[nH]c4c(C(=O)NCc5ccc(F)c(C)c5)ncnc34)cc2N1.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is GUDGWBKBATUZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-13-8-16(4-6-18(13)26)10-27-25(34)23-21-22(28-12-29-23)24(33-32-21)31-15(3)17-5-7-20-19(9-17)30-14(2)11-35-20/h4-9,12,15,30H,2,10-11H2,1,3H3,(H,27,34)(H2,31,32,33).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 473.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59462855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).