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

C21H29N7 — CID 42669064

IUPAC2-tert-butyl-4-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCc1cccc(-c2nc(N3CCN(C)CC3)nc3nn(C(C)(C)C)c(N)c23)c1
InChIInChI=1S/C21H29N7/c1-14-7-6-8-15(13-14)17-16-18(22)28(21(2,3)4)25-19(16)24-20(23-17)27-11-9-26(5)10-12-27/h6-8,13H,9-12,22H2,1-5H3
InChIKeyPDAJUJCJYSOTIY-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.89
Rot. Bonds2

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

2-tert-butyl-4-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42669064) has the molecular formula C21H29N7 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-tert-butyl-4-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42669064
Molecular FormulaC21H29N7
Molecular Weight379.51 g/mol
Exact Mass379.25
IUPAC Name2-tert-butyl-4-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCc1cccc(-c2nc(N3CCN(C)CC3)nc3nn(C(C)(C)C)c(N)c23)c1
InChIInChI=1S/C21H29N7/c1-14-7-6-8-15(13-14)17-16-18(22)28(21(2,3)4)25-19(16)24-20(23-17)27-11-9-26(5)10-12-27/h6-8,13H,9-12,22H2,1-5H3
InChIKeyPDAJUJCJYSOTIY-UHFFFAOYSA-N
XLogP2.89
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-tert-butyl-4-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42669064) is 2-tert-butyl-4-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-tert-butyl-4-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-tert-butyl-4-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine is Cc1cccc(-c2nc(N3CCN(C)CC3)nc3nn(C(C)(C)C)c(N)c23)c1.
What is the InChIKey of 2-tert-butyl-4-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is PDAJUJCJYSOTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7/c1-14-7-6-8-15(13-14)17-16-18(22)28(21(2,3)4)25-19(16)24-20(23-17)27-11-9-26(5)10-12-27/h6-8,13H,9-12,22H2,1-5H3.
What are the key properties of 2-tert-butyl-4-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
2-tert-butyl-4-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 379.51 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42669064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).