(3S)-4-chloro-3-methyl-3H-pyrazolo[3,4-d]pyrimidin-6-amine

C6H6ClN5 — CID 97057018

IUPAC(3S)-4-chloro-3-methyl-3H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESC[C@@H]1N=Nc2nc(N)nc(Cl)c21
InChIInChI=1S/C6H6ClN5/c1-2-3-4(7)9-6(8)10-5(3)12-11-2/h2H,1H3,(H2,8,9,10)/t2-/m0/s1
InChIKeyVTRSYEBCVYXABP-REOHCLBHSA-N
MW183.60 g/mol
LogP1.87
Rot. Bonds

About (3S)-4-chloro-3-methyl-3H-pyrazolo[3,4-d]pyrimidin-6-amine

(3S)-4-chloro-3-methyl-3H-pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 97057018) has the molecular formula C6H6ClN5 and a molecular weight of 183.60 g/mol. Its IUPAC name is (3S)-4-chloro-3-methyl-3H-pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name(3S)-4-chloro-3-methyl-3H-pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID97057018
Molecular FormulaC6H6ClN5
Molecular Weight183.60 g/mol
Exact Mass183.03
IUPAC Name(3S)-4-chloro-3-methyl-3H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESC[C@@H]1N=Nc2nc(N)nc(Cl)c21
InChIInChI=1S/C6H6ClN5/c1-2-3-4(7)9-6(8)10-5(3)12-11-2/h2H,1H3,(H2,8,9,10)/t2-/m0/s1
InChIKeyVTRSYEBCVYXABP-REOHCLBHSA-N
XLogP1.87
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.60
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-chloro-3-methyl-3H-pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of (3S)-4-chloro-3-methyl-3H-pyrazolo[3,4-d]pyrimidin-6-amine (CID 97057018) is (3S)-4-chloro-3-methyl-3H-pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for (3S)-4-chloro-3-methyl-3H-pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for (3S)-4-chloro-3-methyl-3H-pyrazolo[3,4-d]pyrimidin-6-amine is C[C@@H]1N=Nc2nc(N)nc(Cl)c21.
What is the InChIKey of (3S)-4-chloro-3-methyl-3H-pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is VTRSYEBCVYXABP-REOHCLBHSA-N. The full InChI is InChI=1S/C6H6ClN5/c1-2-3-4(7)9-6(8)10-5(3)12-11-2/h2H,1H3,(H2,8,9,10)/t2-/m0/s1.
What are the key properties of (3S)-4-chloro-3-methyl-3H-pyrazolo[3,4-d]pyrimidin-6-amine?
(3S)-4-chloro-3-methyl-3H-pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 183.60 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-chloro-3-methyl-3H-pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 97057018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).