1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one

C36H48N8O4S — CID 67224736

IUPAC1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(OC(C)C)c(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c1C1CCN(CCC(=O)N2CCC2)CC1
InChIInChI=1S/C36H48N8O4S/c1-22(2)48-28-13-12-24(5)31(26-14-19-43(20-15-26)21-16-30(45)44-17-9-18-44)33(28)38-36-39-34(32-25(6)41-42-35(32)40-36)37-27-10-7-8-11-29(27)49(46,47)23(3)4/h7-8,10-13,22-23,26H,9,14-21H2,1-6H3,(H3,37,38,39,40,41,42)
InChIKeySIWNZJVREFFLSG-UHFFFAOYSA-N
MW688.90 g/mol
LogP6.23
Rot. Bonds12

About 1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one

1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one (PubChem CID 67224736) has the molecular formula C36H48N8O4S and a molecular weight of 688.90 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one
PubChem CID67224736
Molecular FormulaC36H48N8O4S
Molecular Weight688.90 g/mol
Exact Mass688.35
IUPAC Name1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(OC(C)C)c(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c1C1CCN(CCC(=O)N2CCC2)CC1
InChIInChI=1S/C36H48N8O4S/c1-22(2)48-28-13-12-24(5)31(26-14-19-43(20-15-26)21-16-30(45)44-17-9-18-44)33(28)38-36-39-34(32-25(6)41-42-35(32)40-36)37-27-10-7-8-11-29(27)49(46,47)23(3)4/h7-8,10-13,22-23,26H,9,14-21H2,1-6H3,(H3,37,38,39,40,41,42)
InChIKeySIWNZJVREFFLSG-UHFFFAOYSA-N
XLogP6.23
TPSA145.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.90
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

CID 88934781
CID 88934781
2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 158649375
1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone
CID 70961485
6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide
CID 166735114
N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide
CID 158434650
N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine
CID 159489661
3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]propanamide
CID 162654290
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25160544
5-chloro-2-N-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764219
1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol
CID 67224746
11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide
CID 166735104
6-N-[2-methoxy-5-methyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 143876976

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one (CID 67224736) is 1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one is Cc1ccc(OC(C)C)c(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c1C1CCN(CCC(=O)N2CCC2)CC1.
What is the InChIKey of 1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one?
The InChIKey is SIWNZJVREFFLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N8O4S/c1-22(2)48-28-13-12-24(5)31(26-14-19-43(20-15-26)21-16-30(45)44-17-9-18-44)33(28)38-36-39-34(32-25(6)41-42-35(32)40-36)37-27-10-7-8-11-29(27)49(46,47)23(3)4/h7-8,10-13,22-23,26H,9,14-21H2,1-6H3,(H3,37,38,39,40,41,42).
What are the key properties of 1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one?
1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one has a molecular weight of 688.90 g/mol, XLogP of 6.23, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 67224736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).