3-(4-anilinophenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C28H34N8 — CID 6539954

IUPAC3-(4-anilinophenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(Nc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C28H34N8/c1-34-15-17-35(18-16-34)23-11-13-24(14-12-23)36-28-25(27(29)30-19-31-28)26(33-36)20-7-9-22(10-8-20)32-21-5-3-2-4-6-21/h2-10,19,23-24,32H,11-18H2,1H3,(H2,29,30,31)
InChIKeyZTIRNZHAFJWDRP-UHFFFAOYSA-N
MW482.64 g/mol
LogP4.55
Rot. Bonds5

About 3-(4-anilinophenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-anilinophenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 6539954) has the molecular formula C28H34N8 and a molecular weight of 482.64 g/mol. Its IUPAC name is 3-(4-anilinophenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-anilinophenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID6539954
Molecular FormulaC28H34N8
Molecular Weight482.64 g/mol
Exact Mass482.29
IUPAC Name3-(4-anilinophenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(Nc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C28H34N8/c1-34-15-17-35(18-16-34)23-11-13-24(14-12-23)36-28-25(27(29)30-19-31-28)26(33-36)20-7-9-22(10-8-20)32-21-5-3-2-4-6-21/h2-10,19,23-24,32H,11-18H2,1H3,(H2,29,30,31)
InChIKeyZTIRNZHAFJWDRP-UHFFFAOYSA-N
XLogP4.55
TPSA88.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-anilinophenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-anilinophenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 6539954) is 3-(4-anilinophenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-anilinophenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-anilinophenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCN(C2CCC(n3nc(-c4ccc(Nc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of 3-(4-anilinophenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZTIRNZHAFJWDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8/c1-34-15-17-35(18-16-34)23-11-13-24(14-12-23)36-28-25(27(29)30-19-31-28)26(33-36)20-7-9-22(10-8-20)32-21-5-3-2-4-6-21/h2-10,19,23-24,32H,11-18H2,1H3,(H2,29,30,31).
What are the key properties of 3-(4-anilinophenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-anilinophenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 482.64 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-anilinophenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 6539954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).