(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid

C12H17N7O2 — CID 129097012

IUPAC(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1nc(N)nc2cnn(C)c12
InChIInChI=1S/C12H17N7O2/c1-7-6-18(12(20)21)3-4-19(7)10-9-8(5-14-17(9)2)15-11(13)16-10/h5,7H,3-4,6H2,1-2H3,(H,20,21)(H2,13,15,16)/t7-/m0/s1
InChIKeyKQUXNQDOIOQVEP-ZETCQYMHSA-N
MW291.31 g/mol
LogP0.13
Rot. Bonds1

About (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid

(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid (PubChem CID 129097012) has the molecular formula C12H17N7O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid
PubChem CID129097012
Molecular FormulaC12H17N7O2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1nc(N)nc2cnn(C)c12
InChIInChI=1S/C12H17N7O2/c1-7-6-18(12(20)21)3-4-19(7)10-9-8(5-14-17(9)2)15-11(13)16-10/h5,7H,3-4,6H2,1-2H3,(H,20,21)(H2,13,15,16)/t7-/m0/s1
InChIKeyKQUXNQDOIOQVEP-ZETCQYMHSA-N
XLogP0.13
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid (CID 129097012) is (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1c1nc(N)nc2cnn(C)c12.
What is the InChIKey of (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid?
The InChIKey is KQUXNQDOIOQVEP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H17N7O2/c1-7-6-18(12(20)21)3-4-19(7)10-9-8(5-14-17(9)2)15-11(13)16-10/h5,7H,3-4,6H2,1-2H3,(H,20,21)(H2,13,15,16)/t7-/m0/s1.
What are the key properties of (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid?
(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 129097012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).