3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C30H34N8O — CID 68805056

IUPAC3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cc(-c2nc3ccccc3o2)ccc1-c1nn(C2CCC(N3CCN(C)CC3)CC2)c2ncnc(N)c12
InChIInChI=1S/C30H34N8O/c1-19-17-20(30-34-24-5-3-4-6-25(24)39-30)7-12-23(19)27-26-28(31)32-18-33-29(26)38(35-27)22-10-8-21(9-11-22)37-15-13-36(2)14-16-37/h3-7,12,17-18,21-22H,8-11,13-16H2,1-2H3,(H2,31,32,33)
InChIKeyWIHRLJICXWCOJA-UHFFFAOYSA-N
MW522.66 g/mol
LogP4.92
Rot. Bonds4

About 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 68805056) has the molecular formula C30H34N8O and a molecular weight of 522.66 g/mol. Its IUPAC name is 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID68805056
Molecular FormulaC30H34N8O
Molecular Weight522.66 g/mol
Exact Mass522.29
IUPAC Name3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cc(-c2nc3ccccc3o2)ccc1-c1nn(C2CCC(N3CCN(C)CC3)CC2)c2ncnc(N)c12
InChIInChI=1S/C30H34N8O/c1-19-17-20(30-34-24-5-3-4-6-25(24)39-30)7-12-23(19)27-26-28(31)32-18-33-29(26)38(35-27)22-10-8-21(9-11-22)37-15-13-36(2)14-16-37/h3-7,12,17-18,21-22H,8-11,13-16H2,1-2H3,(H2,31,32,33)
InChIKeyWIHRLJICXWCOJA-UHFFFAOYSA-N
XLogP4.92
TPSA102.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 68805056) is 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1cc(-c2nc3ccccc3o2)ccc1-c1nn(C2CCC(N3CCN(C)CC3)CC2)c2ncnc(N)c12.
What is the InChIKey of 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WIHRLJICXWCOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O/c1-19-17-20(30-34-24-5-3-4-6-25(24)39-30)7-12-23(19)27-26-28(31)32-18-33-29(26)38(35-27)22-10-8-21(9-11-22)37-15-13-36(2)14-16-37/h3-7,12,17-18,21-22H,8-11,13-16H2,1-2H3,(H2,31,32,33).
What are the key properties of 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 522.66 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 68805056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).