N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide

C21H19N7O — CID 11545488

IUPACN-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1cccc(-n2nnc3cnc(Nc4ccccc4)nc32)c1)C1CC1
InChIInChI=1S/C21H19N7O/c29-20(15-9-10-15)22-12-14-5-4-8-17(11-14)28-19-18(26-27-28)13-23-21(25-19)24-16-6-2-1-3-7-16/h1-8,11,13,15H,9-10,12H2,(H,22,29)(H,23,24,25)
InChIKeyMCCAVJCDDZAMPH-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.98
Rot. Bonds6

About N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide

N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide (PubChem CID 11545488) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide
PubChem CID11545488
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC NameN-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1cccc(-n2nnc3cnc(Nc4ccccc4)nc32)c1)C1CC1
InChIInChI=1S/C21H19N7O/c29-20(15-9-10-15)22-12-14-5-4-8-17(11-14)28-19-18(26-27-28)13-23-21(25-19)24-16-6-2-1-3-7-16/h1-8,11,13,15H,9-10,12H2,(H,22,29)(H,23,24,25)
InChIKeyMCCAVJCDDZAMPH-UHFFFAOYSA-N
XLogP2.98
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine
CID 89336343
7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 70320511
4-N-phenyl-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148792
1-N-[(3-methylphenyl)methyl]-4-N-phenylcyclohexane-1,4-dicarboxamide
CID 109148085
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
3-(3-fluorophenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-amine
CID 11363205
ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate
CID 69073118
4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 11691992
4-N-[(3-methylphenyl)methyl]-1-N-(2-phenylethyl)cyclohexane-1,4-dicarboxamide
CID 109148068
N-benzyl-4-hydroxycyclohexane-1-carboxamide
CID 21217684
trans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 86279381
cumene;N-[(3-propan-2-ylphenyl)methyl]cyclopropanecarboxamide
CID 159103877

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide (CID 11545488) is N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide is O=C(NCc1cccc(-n2nnc3cnc(Nc4ccccc4)nc32)c1)C1CC1.
What is the InChIKey of N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is MCCAVJCDDZAMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c29-20(15-9-10-15)22-12-14-5-4-8-17(11-14)28-19-18(26-27-28)13-23-21(25-19)24-16-6-2-1-3-7-16/h1-8,11,13,15H,9-10,12H2,(H,22,29)(H,23,24,25).
What are the key properties of N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide?
N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 385.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 11545488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).