N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide

C24H23FN10O — CID 91276451

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCc1cc(CNC(=O)c2ncnc3c(NC(C)c4ccc(-c5nn[nH]n5)cc4)nn(C)c23)ccc1F
InChIInChI=1S/C24H23FN10O/c1-13-10-15(4-9-18(13)25)11-26-24(36)20-21-19(27-12-28-20)23(32-35(21)3)29-14(2)16-5-7-17(8-6-16)22-30-33-34-31-22/h4-10,12,14H,11H2,1-3H3,(H,26,36)(H,29,32)(H,30,31,33,34)
InChIKeyOXVRBURCLWMUPV-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.09
Rot. Bonds7

About N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide

N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide (PubChem CID 91276451) has the molecular formula C24H23FN10O and a molecular weight of 486.52 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
PubChem CID91276451
Molecular FormulaC24H23FN10O
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCc1cc(CNC(=O)c2ncnc3c(NC(C)c4ccc(-c5nn[nH]n5)cc4)nn(C)c23)ccc1F
InChIInChI=1S/C24H23FN10O/c1-13-10-15(4-9-18(13)25)11-26-24(36)20-21-19(27-12-28-20)23(32-35(21)3)29-14(2)16-5-7-17(8-6-16)22-30-33-34-31-22/h4-10,12,14H,11H2,1-3H3,(H,26,36)(H,29,32)(H,30,31,33,34)
InChIKeyOXVRBURCLWMUPV-UHFFFAOYSA-N
XLogP3.09
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide
CID 143602052
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 59461864
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
N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 90902696
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
4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58916816
3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 70320577
tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate
CID 91042089
6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 25005748
3-[(3-chloro-4-fluorobenzoyl)amino]-1-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91046818
6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 161067274
4-N-[(1S)-3,3-difluoro-5-(2H-tetrazol-5-yl)-1,2-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58687072

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?
The IUPAC name of 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) is N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide is Cc1cc(CNC(=O)c2ncnc3c(NC(C)c4ccc(-c5nn[nH]n5)cc4)nn(C)c23)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?
The InChIKey is OXVRBURCLWMUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN10O/c1-13-10-15(4-9-18(13)25)11-26-24(36)20-21-19(27-12-28-20)23(32-35(21)3)29-14(2)16-5-7-17(8-6-16)22-30-33-34-31-22/h4-10,12,14H,11H2,1-3H3,(H,26,36)(H,29,32)(H,30,31,33,34).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?
N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide has a molecular weight of 486.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 91276451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).