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

C12H17ClF3N7 — CID 121452568

IUPAC1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine;hydrochloride
SMILESC[C@H]1CNCCN1c1nc(N)nc2c1c(C(F)(F)F)nn2C.Cl
InChIInChI=1S/C12H16F3N7.ClH/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);1H/t6-;/m0./s1
InChIKeyDCOSNQXBPDBJEQ-RGMNGODLSA-N
MW351.76 g/mol
LogP1.18
Rot. Bonds1

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

1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine;hydrochloride (PubChem CID 121452568) has the molecular formula C12H17ClF3N7 and a molecular weight of 351.76 g/mol. Its IUPAC name is 1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine;hydrochloride.

Molecular Properties

Compound Name1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine;hydrochloride
PubChem CID121452568
Molecular FormulaC12H17ClF3N7
Molecular Weight351.76 g/mol
Exact Mass351.12
IUPAC Name1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine;hydrochloride
SMILESC[C@H]1CNCCN1c1nc(N)nc2c1c(C(F)(F)F)nn2C.Cl
InChIInChI=1S/C12H16F3N7.ClH/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);1H/t6-;/m0./s1
InChIKeyDCOSNQXBPDBJEQ-RGMNGODLSA-N
XLogP1.18
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.76
LogP ≤ 51.18
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;hydrochloride?
The IUPAC name of 1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine;hydrochloride (CID 121452568) is 1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine;hydrochloride.
What is the SMILES notation for 1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine;hydrochloride?
The canonical SMILES for 1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine;hydrochloride is C[C@H]1CNCCN1c1nc(N)nc2c1c(C(F)(F)F)nn2C.Cl.
What is the InChIKey of 1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine;hydrochloride?
The InChIKey is DCOSNQXBPDBJEQ-RGMNGODLSA-N. The full InChI is InChI=1S/C12H16F3N7.ClH/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);1H/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;hydrochloride?
1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-6-amine;hydrochloride has a molecular weight of 351.76 g/mol, XLogP of 1.18, 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;hydrochloride is sourced from PubChem (CID 121452568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).