1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine

C12H16F3N7 — CID 121452569

IUPAC1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine
SMILESC[C@H]1CNCCN1c1nc(N)nc2c1c(C(F)(F)F)nn2C
InChIInChI=1S/C12H16F3N7/c1-6-5-17-3-4-22(6)10-7-8(12(13,14)15)20-21(2)9(7)18-11(16)19-10/h6,17H,3-5H2,1-2H3,(H2,16,18,19)/t6-/m0/s1
InChIKeyAMLNBYDOWYDENJ-LURJTMIESA-N
MW315.30 g/mol
LogP0.76
Rot. Bonds1

About 1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine

1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine (PubChem CID 121452569) has the molecular formula C12H16F3N7 and a molecular weight of 315.30 g/mol. Its IUPAC name is 1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine
PubChem CID121452569
Molecular FormulaC12H16F3N7
Molecular Weight315.30 g/mol
Exact Mass315.14
IUPAC Name1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine
SMILESC[C@H]1CNCCN1c1nc(N)nc2c1c(C(F)(F)F)nn2C
InChIInChI=1S/C12H16F3N7/c1-6-5-17-3-4-22(6)10-7-8(12(13,14)15)20-21(2)9(7)18-11(16)19-10/h6,17H,3-5H2,1-2H3,(H2,16,18,19)/t6-/m0/s1
InChIKeyAMLNBYDOWYDENJ-LURJTMIESA-N
XLogP0.76
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine?
The IUPAC name of 1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine (CID 121452569) is 1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine is C[C@H]1CNCCN1c1nc(N)nc2c1c(C(F)(F)F)nn2C.
What is the InChIKey of 1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine?
The InChIKey is AMLNBYDOWYDENJ-LURJTMIESA-N. The full InChI is InChI=1S/C12H16F3N7/c1-6-5-17-3-4-22(6)10-7-8(12(13,14)15)20-21(2)9(7)18-11(16)19-10/h6,17H,3-5H2,1-2H3,(H2,16,18,19)/t6-/m0/s1.
What are the key properties of 1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine?
1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine has a molecular weight of 315.30 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine is sourced from PubChem (CID 121452569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).