[7-(benzenesulfonyl)-4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[2,3-d]pyrimidin-6-yl]methanol

C27H31N5O3S — CID 59772946

IUPAC[7-(benzenesulfonyl)-4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[2,3-d]pyrimidin-6-yl]methanol
SMILESCC1CCN(Cc2ccccc2)CC1N(C)c1ncnc2c1cc(CO)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N5O3S/c1-20-13-14-31(16-21-9-5-3-6-10-21)17-25(20)30(2)26-24-15-22(18-33)32(27(24)29-19-28-26)36(34,35)23-11-7-4-8-12-23/h3-12,15,19-20,25,33H,13-14,16-18H2,1-2H3
InChIKeyKBTKKKXZHGTRPZ-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.51
Rot. Bonds7

About [7-(benzenesulfonyl)-4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[2,3-d]pyrimidin-6-yl]methanol

[7-(benzenesulfonyl)-4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[2,3-d]pyrimidin-6-yl]methanol (PubChem CID 59772946) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is [7-(benzenesulfonyl)-4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[2,3-d]pyrimidin-6-yl]methanol.

Molecular Properties

Compound Name[7-(benzenesulfonyl)-4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[2,3-d]pyrimidin-6-yl]methanol
PubChem CID59772946
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name[7-(benzenesulfonyl)-4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[2,3-d]pyrimidin-6-yl]methanol
SMILESCC1CCN(Cc2ccccc2)CC1N(C)c1ncnc2c1cc(CO)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N5O3S/c1-20-13-14-31(16-21-9-5-3-6-10-21)17-25(20)30(2)26-24-15-22(18-33)32(27(24)29-19-28-26)36(34,35)23-11-7-4-8-12-23/h3-12,15,19-20,25,33H,13-14,16-18H2,1-2H3
InChIKeyKBTKKKXZHGTRPZ-UHFFFAOYSA-N
XLogP3.51
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 144656856
N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine
CID 163348862
N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69411062
N-(1-benzyl-4-methylpiperidin-3-yl)-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 146447998
N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 58526539
methyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate
CID 166207570
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea
CID 53235419
1-benzyl-4-methylpiperidin-3-ol;methanesulfonic acid
CID 87886924
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea
CID 53235421
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 68900587
2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethanol
CID 66565025

Frequently Asked Questions

What is the IUPAC name of [7-(benzenesulfonyl)-4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[2,3-d]pyrimidin-6-yl]methanol?
The IUPAC name of [7-(benzenesulfonyl)-4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[2,3-d]pyrimidin-6-yl]methanol (CID 59772946) is [7-(benzenesulfonyl)-4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[2,3-d]pyrimidin-6-yl]methanol.
What is the SMILES notation for [7-(benzenesulfonyl)-4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[2,3-d]pyrimidin-6-yl]methanol?
The canonical SMILES for [7-(benzenesulfonyl)-4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[2,3-d]pyrimidin-6-yl]methanol is CC1CCN(Cc2ccccc2)CC1N(C)c1ncnc2c1cc(CO)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of [7-(benzenesulfonyl)-4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[2,3-d]pyrimidin-6-yl]methanol?
The InChIKey is KBTKKKXZHGTRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-20-13-14-31(16-21-9-5-3-6-10-21)17-25(20)30(2)26-24-15-22(18-33)32(27(24)29-19-28-26)36(34,35)23-11-7-4-8-12-23/h3-12,15,19-20,25,33H,13-14,16-18H2,1-2H3.
What are the key properties of [7-(benzenesulfonyl)-4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[2,3-d]pyrimidin-6-yl]methanol?
[7-(benzenesulfonyl)-4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[2,3-d]pyrimidin-6-yl]methanol has a molecular weight of 505.64 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(benzenesulfonyl)-4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[2,3-d]pyrimidin-6-yl]methanol is sourced from PubChem (CID 59772946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).