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

C29H37N9O3S — CID 6539960

IUPAC3-[3-methoxy-4-(phenylsulfamoylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)Nc1ccccc1
InChIInChI=1S/C29H37N9O3S/c1-36-14-16-37(17-15-36)22-9-11-23(12-10-22)38-29-26(28(30)31-19-32-29)27(33-38)20-8-13-24(25(18-20)41-2)35-42(39,40)34-21-6-4-3-5-7-21/h3-8,13,18-19,22-23,34-35H,9-12,14-17H2,1-2H3,(H2,30,31,32)
InChIKeyQFTYUTZSERAYJG-UHFFFAOYSA-N
MW591.74 g/mol
LogP3.58
Rot. Bonds8

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

3-[3-methoxy-4-(phenylsulfamoylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 6539960) has the molecular formula C29H37N9O3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 3-[3-methoxy-4-(phenylsulfamoylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[3-methoxy-4-(phenylsulfamoylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID6539960
Molecular FormulaC29H37N9O3S
Molecular Weight591.74 g/mol
Exact Mass591.27
IUPAC Name3-[3-methoxy-4-(phenylsulfamoylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)Nc1ccccc1
InChIInChI=1S/C29H37N9O3S/c1-36-14-16-37(17-15-36)22-9-11-23(12-10-22)38-29-26(28(30)31-19-32-29)27(33-38)20-8-13-24(25(18-20)41-2)35-42(39,40)34-21-6-4-3-5-7-21/h3-8,13,18-19,22-23,34-35H,9-12,14-17H2,1-2H3,(H2,30,31,32)
InChIKeyQFTYUTZSERAYJG-UHFFFAOYSA-N
XLogP3.58
TPSA143.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.74
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(phenylsulfamoylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[3-methoxy-4-(phenylsulfamoylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 6539960) is 3-[3-methoxy-4-(phenylsulfamoylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[3-methoxy-4-(phenylsulfamoylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[3-methoxy-4-(phenylsulfamoylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)Nc1ccccc1.
What is the InChIKey of 3-[3-methoxy-4-(phenylsulfamoylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QFTYUTZSERAYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O3S/c1-36-14-16-37(17-15-36)22-9-11-23(12-10-22)38-29-26(28(30)31-19-32-29)27(33-38)20-8-13-24(25(18-20)41-2)35-42(39,40)34-21-6-4-3-5-7-21/h3-8,13,18-19,22-23,34-35H,9-12,14-17H2,1-2H3,(H2,30,31,32).
What are the key properties of 3-[3-methoxy-4-(phenylsulfamoylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-[3-methoxy-4-(phenylsulfamoylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 591.74 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(phenylsulfamoylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 6539960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).