1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C20H26N8O2S — CID 68771850

IUPAC1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCN1CCN(c2ccc(Nc3nc(N)c4c(S(C)(=O)=O)nn(C5CC5)c4n3)cc2)CC1
InChIInChI=1S/C20H26N8O2S/c1-26-9-11-27(12-10-26)14-5-3-13(4-6-14)22-20-23-17(21)16-18(24-20)28(15-7-8-15)25-19(16)31(2,29)30/h3-6,15H,7-12H2,1-2H3,(H3,21,22,23,24)
InChIKeyUBMPEBGNTFLZQF-UHFFFAOYSA-N
MW442.55 g/mol
LogP1.64
Rot. Bonds5

About 1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine

1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 68771850) has the molecular formula C20H26N8O2S and a molecular weight of 442.55 g/mol. Its IUPAC name is 1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID68771850
Molecular FormulaC20H26N8O2S
Molecular Weight442.55 g/mol
Exact Mass442.19
IUPAC Name1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCN1CCN(c2ccc(Nc3nc(N)c4c(S(C)(=O)=O)nn(C5CC5)c4n3)cc2)CC1
InChIInChI=1S/C20H26N8O2S/c1-26-9-11-27(12-10-26)14-5-3-13(4-6-14)22-20-23-17(21)16-18(24-20)28(15-7-8-15)25-19(16)31(2,29)30/h3-6,15H,7-12H2,1-2H3,(H3,21,22,23,24)
InChIKeyUBMPEBGNTFLZQF-UHFFFAOYSA-N
XLogP1.64
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 68771386
1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 68774816
6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 66637339
1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 24959348
1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 71244224
8-(4-methylcyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374881
7-cyclopropyl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 70951109
8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91144575
N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118420789
7-(benzenesulfonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171355489
5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 171547233
5-(7-methyl-1H-indol-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 66637307

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 68771850) is 1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine is CN1CCN(c2ccc(Nc3nc(N)c4c(S(C)(=O)=O)nn(C5CC5)c4n3)cc2)CC1.
What is the InChIKey of 1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is UBMPEBGNTFLZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O2S/c1-26-9-11-27(12-10-26)14-5-3-13(4-6-14)22-20-23-17(21)16-18(24-20)28(15-7-8-15)25-19(16)31(2,29)30/h3-6,15H,7-12H2,1-2H3,(H3,21,22,23,24).
What are the key properties of 1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 442.55 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 68771850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).