1,3,6-trimethyl-N-[(1S)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine

C16H21N5S — CID 95873901

IUPAC1,3,6-trimethyl-N-[(1S)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCC[C@H](Nc1nc(C)nc2c1c(C)nn2C)c1cccs1
InChIInChI=1S/C16H21N5S/c1-5-7-12(13-8-6-9-22-13)19-15-14-10(2)20-21(4)16(14)18-11(3)17-15/h6,8-9,12H,5,7H2,1-4H3,(H,17,18,19)/t12-/m0/s1
InChIKeyVOZABNRTVNQUED-LBPRGKRZSA-N
MW315.45 g/mol
LogP3.99
Rot. Bonds5

About 1,3,6-trimethyl-N-[(1S)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine

1,3,6-trimethyl-N-[(1S)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 95873901) has the molecular formula C16H21N5S and a molecular weight of 315.45 g/mol. Its IUPAC name is 1,3,6-trimethyl-N-[(1S)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1,3,6-trimethyl-N-[(1S)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID95873901
Molecular FormulaC16H21N5S
Molecular Weight315.45 g/mol
Exact Mass315.15
IUPAC Name1,3,6-trimethyl-N-[(1S)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCC[C@H](Nc1nc(C)nc2c1c(C)nn2C)c1cccs1
InChIInChI=1S/C16H21N5S/c1-5-7-12(13-8-6-9-22-13)19-15-14-10(2)20-21(4)16(14)18-11(3)17-15/h6,8-9,12H,5,7H2,1-4H3,(H,17,18,19)/t12-/m0/s1
InChIKeyVOZABNRTVNQUED-LBPRGKRZSA-N
XLogP3.99
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3,6-trimethyl-N-[(1R)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 95873902
2,5-dimethyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-4,6-diamine
CID 80808300
5-methyl-2-propyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-4,6-diamine
CID 80986238
4-methyl-1-propyl-N-(1-thiophen-2-ylbutyl)imidazol-2-amine
CID 106565322
1,3,5-trimethyl-N-(1-thiophen-2-ylpropyl)pyrazol-4-amine
CID 43204555
6-methyl-N-(1-thiophen-2-ylbutyl)pyridin-2-amine
CID 54962999
6-chloro-4,5-dimethyl-N-(1-thiophen-2-ylbutyl)pyridazin-3-amine
CID 63271983
2-N,5-dimethyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine
CID 80807804
3-ethyl-1-methyl-5-N-(1-thiophen-2-ylbutyl)pyrazole-4,5-diamine
CID 66014606
3-N-(1-thiophen-2-ylbutyl)pyrazine-2,3-diamine
CID 102984016
3,5-dichloro-2-N-methyl-6-N-(1-thiophen-2-ylbutyl)pyridine-2,6-diamine
CID 102757081
6-hydrazinyl-2,5-dimethyl-N-(1-thiophen-2-ylpropyl)pyrimidin-4-amine
CID 80896820

Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyl-N-[(1S)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1,3,6-trimethyl-N-[(1S)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 95873901) is 1,3,6-trimethyl-N-[(1S)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1,3,6-trimethyl-N-[(1S)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1,3,6-trimethyl-N-[(1S)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine is CCC[C@H](Nc1nc(C)nc2c1c(C)nn2C)c1cccs1.
What is the InChIKey of 1,3,6-trimethyl-N-[(1S)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VOZABNRTVNQUED-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N5S/c1-5-7-12(13-8-6-9-22-13)19-15-14-10(2)20-21(4)16(14)18-11(3)17-15/h6,8-9,12H,5,7H2,1-4H3,(H,17,18,19)/t12-/m0/s1.
What are the key properties of 1,3,6-trimethyl-N-[(1S)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1,3,6-trimethyl-N-[(1S)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 315.45 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-N-[(1S)-1-thiophen-2-ylbutyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 95873901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).