N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide

C27H31N7O4S — CID 68706969

IUPACN-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCc5c(O)cccc54)c3n2)cc1
InChIInChI=1S/C27H31N7O4S/c1-39(36,37)33(12-11-32-13-15-38-16-14-32)21-7-5-20(6-8-21)30-27-28-17-19-18-29-34(26(19)31-27)24-10-9-23-22(24)3-2-4-25(23)35/h2-8,17-18,24,35H,9-16H2,1H3,(H,28,30,31)
InChIKeyJFCFKBKMBHZOFA-UHFFFAOYSA-N
MW549.66 g/mol
LogP2.91
Rot. Bonds8

About N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide

N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide (PubChem CID 68706969) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
PubChem CID68706969
Molecular FormulaC27H31N7O4S
Molecular Weight549.66 g/mol
Exact Mass549.22
IUPAC NameN-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCc5c(O)cccc54)c3n2)cc1
InChIInChI=1S/C27H31N7O4S/c1-39(36,37)33(12-11-32-13-15-38-16-14-32)21-7-5-20(6-8-21)30-27-28-17-19-18-29-34(26(19)31-27)24-10-9-23-22(24)3-2-4-25(23)35/h2-8,17-18,24,35H,9-16H2,1H3,(H,28,30,31)
InChIKeyJFCFKBKMBHZOFA-UHFFFAOYSA-N
XLogP2.91
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide with MolForge

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Related Compounds

N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide
CID 68704485
N-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
CID 24998095
N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
CID 24997477
2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid
CID 151464199
4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 59686558
4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide
CID 25001911
1-(2,3-dihydro-1H-inden-1-yl)-N-phenylpyrazolo[3,4-d]pyrimidin-6-amine
CID 141212767
4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide
CID 91453622
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686640
N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
CID 89459867
1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 24959348
N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686665

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?
The IUPAC name of N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide (CID 68706969) is N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide.
What is the SMILES notation for N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?
The canonical SMILES for N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide is CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCc5c(O)cccc54)c3n2)cc1.
What is the InChIKey of N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?
The InChIKey is JFCFKBKMBHZOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S/c1-39(36,37)33(12-11-32-13-15-38-16-14-32)21-7-5-20(6-8-21)30-27-28-17-19-18-29-34(26(19)31-27)24-10-9-23-22(24)3-2-4-25(23)35/h2-8,17-18,24,35H,9-16H2,1H3,(H,28,30,31).
What are the key properties of N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?
N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide has a molecular weight of 549.66 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide is sourced from PubChem (CID 68706969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).