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

C26H25FN6O2 — CID 160690310

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-chromen-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)cc2C1
InChIInChI=1S/C26H25FN6O2/c1-14-8-19-10-18(5-7-21(19)35-12-14)16(3)31-25-23-22(32-33-25)24(30-13-29-23)26(34)28-11-17-4-6-20(27)15(2)9-17/h4-7,9-10,13,16H,1,8,11-12H2,2-3H3,(H,28,34)(H2,31,32,33)
InChIKeyPHLHFQQNCCAWSC-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.39
Rot. Bonds6

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

N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-chromen-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 160690310) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-chromen-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-chromen-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID160690310
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-chromen-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)cc2C1
InChIInChI=1S/C26H25FN6O2/c1-14-8-19-10-18(5-7-21(19)35-12-14)16(3)31-25-23-22(32-33-25)24(30-13-29-23)26(34)28-11-17-4-6-20(27)15(2)9-17/h4-7,9-10,13,16H,1,8,11-12H2,2-3H3,(H,28,34)(H2,31,32,33)
InChIKeyPHLHFQQNCCAWSC-UHFFFAOYSA-N
XLogP4.39
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 70320577
4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid
CID 91154863
3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 160690308
N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91276451
3-(cyclohexylmethylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59462042
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid
CID 59461178
methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate
CID 70947798
N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461897
3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461416
(1S)-4-methyl-1-[[3-[(3-oxo-4H-chromen-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 159013587
6-N-[[4-(1-amino-3-methyl-1-oxobutan-2-yl)phenyl]methyl]-4-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 69159965
1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91590870

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-chromen-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-chromen-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 160690310) is N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-chromen-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-chromen-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-chromen-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)cc2C1.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-chromen-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is PHLHFQQNCCAWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-14-8-19-10-18(5-7-21(19)35-12-14)16(3)31-25-23-22(32-33-25)24(30-13-29-23)26(34)28-11-17-4-6-20(27)15(2)9-17/h4-7,9-10,13,16H,1,8,11-12H2,2-3H3,(H,28,34)(H2,31,32,33).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-chromen-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-chromen-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-chromen-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 160690310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).