6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine

C21H22F3N9 — CID 166400453

IUPAC6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESC=CC(C)Nc1nc(N[C@H](C)c2nc(-c3ccc(C(F)(F)F)cc3)n[nH]2)c2cnn(C)c2n1
InChIInChI=1S/C21H22F3N9/c1-5-11(2)26-20-29-18(15-10-25-33(4)19(15)30-20)27-12(3)16-28-17(32-31-16)13-6-8-14(9-7-13)21(22,23)24/h5-12H,1H2,2-4H3,(H,28,31,32)(H2,26,27,29,30)/t11?,12-/m1/s1
InChIKeyXBEHFOJERXAYHP-PIJUOVFKSA-N
MW457.46 g/mol
LogP4.33
Rot. Bonds7

About 6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 166400453) has the molecular formula C21H22F3N9 and a molecular weight of 457.46 g/mol. Its IUPAC name is 6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID166400453
Molecular FormulaC21H22F3N9
Molecular Weight457.46 g/mol
Exact Mass457.20
IUPAC Name6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESC=CC(C)Nc1nc(N[C@H](C)c2nc(-c3ccc(C(F)(F)F)cc3)n[nH]2)c2cnn(C)c2n1
InChIInChI=1S/C21H22F3N9/c1-5-11(2)26-20-29-18(15-10-25-33(4)19(15)30-20)27-12(3)16-28-17(32-31-16)13-6-8-14(9-7-13)21(22,23)24/h5-12H,1H2,2-4H3,(H,28,31,32)(H2,26,27,29,30)/t11?,12-/m1/s1
InChIKeyXBEHFOJERXAYHP-PIJUOVFKSA-N
XLogP4.33
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine with MolForge

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Related Compounds

1,6-dimethyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 134587658
N-[(1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 95723480
1-methyl-N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70712455
6-N-[(3R,4S)-4-aminooxolan-3-yl]-1-methyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414387
1-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56916981
N-but-3-en-2-yl-5-(trifluoromethyl)pyridin-2-amine
CID 115691993
1-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 95729684
1-methyl-6-pyridin-4-yl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 70726617
1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82568956
N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
CID 82569022
1-methyl-N-[(4-methylphenyl)methyl]-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56892081
N-(2-fluorophenyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134801712

Frequently Asked Questions

What is the IUPAC name of 6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 166400453) is 6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is C=CC(C)Nc1nc(N[C@H](C)c2nc(-c3ccc(C(F)(F)F)cc3)n[nH]2)c2cnn(C)c2n1.
What is the InChIKey of 6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is XBEHFOJERXAYHP-PIJUOVFKSA-N. The full InChI is InChI=1S/C21H22F3N9/c1-5-11(2)26-20-29-18(15-10-25-33(4)19(15)30-20)27-12(3)16-28-17(32-31-16)13-6-8-14(9-7-13)21(22,23)24/h5-12H,1H2,2-4H3,(H,28,31,32)(H2,26,27,29,30)/t11?,12-/m1/s1.
What are the key properties of 6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 457.46 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-but-3-en-2-yl-1-methyl-4-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 166400453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).