N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C18H18N8 — CID 167807993

IUPACN-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCc3nnc(C4CC4)n3-c3ccccc3)ncnc21
InChIInChI=1S/C18H18N8/c1-25-18-14(9-22-25)16(20-11-21-18)19-10-15-23-24-17(12-7-8-12)26(15)13-5-3-2-4-6-13/h2-6,9,11-12H,7-8,10H2,1H3,(H,19,20,21)
InChIKeyQITGPOVAFPJPPN-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.43
Rot. Bonds5

About N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 167807993) has the molecular formula C18H18N8 and a molecular weight of 346.40 g/mol. Its IUPAC name is N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID167807993
Molecular FormulaC18H18N8
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC NameN-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCc3nnc(C4CC4)n3-c3ccccc3)ncnc21
InChIInChI=1S/C18H18N8/c1-25-18-14(9-22-25)16(20-11-21-18)19-10-15-23-24-17(12-7-8-12)26(15)13-5-3-2-4-6-13/h2-6,9,11-12H,7-8,10H2,1H3,(H,19,20,21)
InChIKeyQITGPOVAFPJPPN-UHFFFAOYSA-N
XLogP2.43
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

1-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 26003922
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 167799475
1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 171705345
1-[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]piperidine-3-carboxamide
CID 167812213
N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 65027355
N-cycloheptyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 115306725
1-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 133314352
1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 60710985
1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 32803812
1-methyl-N-(2-methyl-2-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 115663474
2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine
CID 4975424
3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol
CID 66005488

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 167807993) is N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(NCc3nnc(C4CC4)n3-c3ccccc3)ncnc21.
What is the InChIKey of N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QITGPOVAFPJPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8/c1-25-18-14(9-22-25)16(20-11-21-18)19-10-15-23-24-17(12-7-8-12)26(15)13-5-3-2-4-6-13/h2-6,9,11-12H,7-8,10H2,1H3,(H,19,20,21).
What are the key properties of N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 346.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167807993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).