4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline

C24H33N7OS — CID 174312719

IUPAC4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline
SMILESCc1[nH]nc2nc(-c3ccc(NSN4CCCC4)cc3)nc(OC3CCN(C(C)C)CC3)c12
InChIInChI=1S/C24H33N7OS/c1-16(2)30-14-10-20(11-15-30)32-24-21-17(3)27-28-23(21)25-22(26-24)18-6-8-19(9-7-18)29-33-31-12-4-5-13-31/h6-9,16,20,29H,4-5,10-15H2,1-3H3,(H,25,26,27,28)
InChIKeyMYQMESGZWUEDKM-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.65
Rot. Bonds7

About 4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline

4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline (PubChem CID 174312719) has the molecular formula C24H33N7OS and a molecular weight of 467.64 g/mol. Its IUPAC name is 4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline.

Molecular Properties

Compound Name4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline
PubChem CID174312719
Molecular FormulaC24H33N7OS
Molecular Weight467.64 g/mol
Exact Mass467.25
IUPAC Name4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline
SMILESCc1[nH]nc2nc(-c3ccc(NSN4CCCC4)cc3)nc(OC3CCN(C(C)C)CC3)c12
InChIInChI=1S/C24H33N7OS/c1-16(2)30-14-10-20(11-15-30)32-24-21-17(3)27-28-23(21)25-22(26-24)18-6-8-19(9-7-18)29-33-31-12-4-5-13-31/h6-9,16,20,29H,4-5,10-15H2,1-3H3,(H,25,26,27,28)
InChIKeyMYQMESGZWUEDKM-UHFFFAOYSA-N
XLogP4.65
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline with MolForge

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Related Compounds

4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 164580874
2,5-difluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 86268989
2-fluoro-N-[(4-methoxy-2-pyridinyl)sulfanyl]-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline
CID 170725004
2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]aniline
CID 170725039
2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 164581141
N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline
CID 170724914
2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(4-methyl-2-pyridinyl)sulfanyl]aniline
CID 170725052
ethyl 4-[[6-[4-[(2,5-difluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 86268370
5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxy-2-[4-(pyrimidin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine
CID 170724991
N-(5-chloro-2-fluoro-N-methylanilino)sulfanyloxy-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline;sulfane
CID 174290566
2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine
CID 164580778
5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
CID 164580869

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline?
The IUPAC name of 4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline (CID 174312719) is 4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline.
What is the SMILES notation for 4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline?
The canonical SMILES for 4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline is Cc1[nH]nc2nc(-c3ccc(NSN4CCCC4)cc3)nc(OC3CCN(C(C)C)CC3)c12.
What is the InChIKey of 4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline?
The InChIKey is MYQMESGZWUEDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7OS/c1-16(2)30-14-10-20(11-15-30)32-24-21-17(3)27-28-23(21)25-22(26-24)18-6-8-19(9-7-18)29-33-31-12-4-5-13-31/h6-9,16,20,29H,4-5,10-15H2,1-3H3,(H,25,26,27,28).
What are the key properties of 4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline?
4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline has a molecular weight of 467.64 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-pyrrolidin-1-ylsulfanylaniline is sourced from PubChem (CID 174312719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).