6-N-[(1-aminocyclopropyl)methyl]-1-(trideuteriomethyl)-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine

C16H17F3N8 — CID 155413829

IUPAC6-N-[(1-aminocyclopropyl)methyl]-1-(trideuteriomethyl)-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILES[2H]C([2H])([2H])n1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC3(N)CC3)nc21
InChIInChI=1S/C16H17F3N8/c1-27-13-10(7-23-27)12(25-14(26-13)22-8-15(20)4-5-15)24-9-2-3-11(21-6-9)16(17,18)19/h2-3,6-7H,4-5,8,20H2,1H3,(H2,22,24,25,26)/i1D3
InChIKeyKWKUQIGZCGTGDS-FIBGUPNXSA-N
MW381.38 g/mol
LogP2.42
Rot. Bonds6

About 6-N-[(1-aminocyclopropyl)methyl]-1-(trideuteriomethyl)-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-[(1-aminocyclopropyl)methyl]-1-(trideuteriomethyl)-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 155413829) has the molecular formula C16H17F3N8 and a molecular weight of 381.38 g/mol. Its IUPAC name is 6-N-[(1-aminocyclopropyl)methyl]-1-(trideuteriomethyl)-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(1-aminocyclopropyl)methyl]-1-(trideuteriomethyl)-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID155413829
Molecular FormulaC16H17F3N8
Molecular Weight381.38 g/mol
Exact Mass381.17
IUPAC Name6-N-[(1-aminocyclopropyl)methyl]-1-(trideuteriomethyl)-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILES[2H]C([2H])([2H])n1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC3(N)CC3)nc21
InChIInChI=1S/C16H17F3N8/c1-27-13-10(7-23-27)12(25-14(26-13)22-8-15(20)4-5-15)24-9-2-3-11(21-6-9)16(17,18)19/h2-3,6-7H,4-5,8,20H2,1H3,(H2,22,24,25,26)/i1D3
InChIKeyKWKUQIGZCGTGDS-FIBGUPNXSA-N
XLogP2.42
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-[(1-aminocyclopropyl)methyl]-1-methyl-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155413864
6-N-[(1-aminocyclopropyl)methyl]-1-methyl-4-N-pyridin-3-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155413685
6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3,5-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414382
6-N-[(1-aminocyclopropyl)methyl]-4-N-[(4-bromophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414490
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
6-N-[2-(dimethylamino)ethyl]-1-methyl-4-N-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795105
6-N-(2,2,2-trifluoroethyl)-2-N-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine-2,6-diamine
CID 162677125
6-N-(2-methoxyethyl)-4-N-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50758354
6-N-cyclopentyl-1-methyl-4-N-(4-methylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 44826614
4-N-(4-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795161
1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795124
6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414227

Frequently Asked Questions

What is the IUPAC name of 6-N-[(1-aminocyclopropyl)methyl]-1-(trideuteriomethyl)-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(1-aminocyclopropyl)methyl]-1-(trideuteriomethyl)-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 155413829) is 6-N-[(1-aminocyclopropyl)methyl]-1-(trideuteriomethyl)-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(1-aminocyclopropyl)methyl]-1-(trideuteriomethyl)-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(1-aminocyclopropyl)methyl]-1-(trideuteriomethyl)-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is [2H]C([2H])([2H])n1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC3(N)CC3)nc21.
What is the InChIKey of 6-N-[(1-aminocyclopropyl)methyl]-1-(trideuteriomethyl)-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is KWKUQIGZCGTGDS-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H17F3N8/c1-27-13-10(7-23-27)12(25-14(26-13)22-8-15(20)4-5-15)24-9-2-3-11(21-6-9)16(17,18)19/h2-3,6-7H,4-5,8,20H2,1H3,(H2,22,24,25,26)/i1D3.
What are the key properties of 6-N-[(1-aminocyclopropyl)methyl]-1-(trideuteriomethyl)-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-[(1-aminocyclopropyl)methyl]-1-(trideuteriomethyl)-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 381.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(1-aminocyclopropyl)methyl]-1-(trideuteriomethyl)-4-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155413829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).