6-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-amine

C18H22ClN5 — CID 135377067

IUPAC6-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCC(C)c1cccc(C(C)C)c1Nc1nn(C)c2nc(Cl)ncc12
InChIInChI=1S/C18H22ClN5/c1-10(2)12-7-6-8-13(11(3)4)15(12)21-16-14-9-20-18(19)22-17(14)24(5)23-16/h6-11H,1-5H3,(H,21,23)
InChIKeyMGZAKSHPRVJLMK-UHFFFAOYSA-N
MW343.86 g/mol
LogP5.01
Rot. Bonds4

About 6-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-amine

6-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 135377067) has the molecular formula C18H22ClN5 and a molecular weight of 343.86 g/mol. Its IUPAC name is 6-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID135377067
Molecular FormulaC18H22ClN5
Molecular Weight343.86 g/mol
Exact Mass343.16
IUPAC Name6-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCC(C)c1cccc(C(C)C)c1Nc1nn(C)c2nc(Cl)ncc12
InChIInChI=1S/C18H22ClN5/c1-10(2)12-7-6-8-13(11(3)4)15(12)21-16-14-9-20-18(19)22-17(14)24(5)23-16/h6-11H,1-5H3,(H,21,23)
InChIKeyMGZAKSHPRVJLMK-UHFFFAOYSA-N
XLogP5.01
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.86
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-amine (CID 135377067) is 6-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-amine is CC(C)c1cccc(C(C)C)c1Nc1nn(C)c2nc(Cl)ncc12.
What is the InChIKey of 6-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is MGZAKSHPRVJLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5/c1-10(2)12-7-6-8-13(11(3)4)15(12)21-16-14-9-20-18(19)22-17(14)24(5)23-16/h6-11H,1-5H3,(H,21,23).
What are the key properties of 6-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-amine?
6-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 343.86 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 135377067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).