(3S)-4-[6-amino-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C13H16F3N7O2 — CID 121452580

IUPAC(3S)-4-[6-amino-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1nc(N)nc2c1c(C(F)(F)F)nn2C
InChIInChI=1S/C13H16F3N7O2/c1-6-5-22(12(24)25)3-4-23(6)10-7-8(13(14,15)16)20-21(2)9(7)18-11(17)19-10/h6H,3-5H2,1-2H3,(H,24,25)(H2,17,18,19)/t6-/m0/s1
InChIKeyURCBVPZESFEHLB-LURJTMIESA-N
MW359.31 g/mol
LogP1.15
Rot. Bonds1

About (3S)-4-[6-amino-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[6-amino-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 121452580) has the molecular formula C13H16F3N7O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is (3S)-4-[6-amino-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[6-amino-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID121452580
Molecular FormulaC13H16F3N7O2
Molecular Weight359.31 g/mol
Exact Mass359.13
IUPAC Name(3S)-4-[6-amino-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1nc(N)nc2c1c(C(F)(F)F)nn2C
InChIInChI=1S/C13H16F3N7O2/c1-6-5-22(12(24)25)3-4-23(6)10-7-8(13(14,15)16)20-21(2)9(7)18-11(17)19-10/h6H,3-5H2,1-2H3,(H,24,25)(H2,17,18,19)/t6-/m0/s1
InChIKeyURCBVPZESFEHLB-LURJTMIESA-N
XLogP1.15
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-amino-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[6-amino-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 121452580) is (3S)-4-[6-amino-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[6-amino-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[6-amino-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1c1nc(N)nc2c1c(C(F)(F)F)nn2C.
What is the InChIKey of (3S)-4-[6-amino-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is URCBVPZESFEHLB-LURJTMIESA-N. The full InChI is InChI=1S/C13H16F3N7O2/c1-6-5-22(12(24)25)3-4-23(6)10-7-8(13(14,15)16)20-21(2)9(7)18-11(17)19-10/h6H,3-5H2,1-2H3,(H,24,25)(H2,17,18,19)/t6-/m0/s1.
What are the key properties of (3S)-4-[6-amino-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[6-amino-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 359.31 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[6-amino-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 121452580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).