2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine

C20H27N7 — CID 42667647

IUPAC2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCN1CCN(c2nc(-c3ccccc3)c3c(N)n(C(C)(C)C)nc3n2)CC1
InChIInChI=1S/C20H27N7/c1-20(2,3)27-17(21)15-16(14-8-6-5-7-9-14)22-19(23-18(15)24-27)26-12-10-25(4)11-13-26/h5-9H,10-13,21H2,1-4H3
InChIKeyWWTFCEIMHVPHRW-UHFFFAOYSA-N
MW365.49 g/mol
LogP2.58
Rot. Bonds2

About 2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine

2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42667647) has the molecular formula C20H27N7 and a molecular weight of 365.49 g/mol. Its IUPAC name is 2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42667647
Molecular FormulaC20H27N7
Molecular Weight365.49 g/mol
Exact Mass365.23
IUPAC Name2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCN1CCN(c2nc(-c3ccccc3)c3c(N)n(C(C)(C)C)nc3n2)CC1
InChIInChI=1S/C20H27N7/c1-20(2,3)27-17(21)15-16(14-8-6-5-7-9-14)22-19(23-18(15)24-27)26-12-10-25(4)11-13-26/h5-9H,10-13,21H2,1-4H3
InChIKeyWWTFCEIMHVPHRW-UHFFFAOYSA-N
XLogP2.58
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine (CID 42667647) is 2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine is CN1CCN(c2nc(-c3ccccc3)c3c(N)n(C(C)(C)C)nc3n2)CC1.
What is the InChIKey of 2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is WWTFCEIMHVPHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7/c1-20(2,3)27-17(21)15-16(14-8-6-5-7-9-14)22-19(23-18(15)24-27)26-12-10-25(4)11-13-26/h5-9H,10-13,21H2,1-4H3.
What are the key properties of 2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine?
2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 365.49 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42667647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).