5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide

C21H25N7O2S2 — CID 90001370

IUPAC5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)s1
InChIInChI=1S/C21H25N7O2S2/c1-3-16-4-5-19(31-16)32(29,30)26-15-6-8-28(9-7-15)21-17-10-18(14-11-24-27(2)12-14)25-20(17)22-13-23-21/h4-5,10-13,15,26H,3,6-9H2,1-2H3,(H,22,23,25)
InChIKeyPCNXFOUZRCOZFZ-UHFFFAOYSA-N
MW471.61 g/mol
LogP2.93
Rot. Bonds6

About 5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide

5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide (PubChem CID 90001370) has the molecular formula C21H25N7O2S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide
PubChem CID90001370
Molecular FormulaC21H25N7O2S2
Molecular Weight471.61 g/mol
Exact Mass471.15
IUPAC Name5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)s1
InChIInChI=1S/C21H25N7O2S2/c1-3-16-4-5-19(31-16)32(29,30)26-15-6-8-28(9-7-15)21-17-10-18(14-11-24-27(2)12-14)25-20(17)22-13-23-21/h4-5,10-13,15,26H,3,6-9H2,1-2H3,(H,22,23,25)
InChIKeyPCNXFOUZRCOZFZ-UHFFFAOYSA-N
XLogP2.93
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N-(2-Aminoethyl)-5-{2-Methyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl}thiophene-2-Sulfonamide
CID 25118862
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
(6R)-6-methyl-3-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720613
(6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720614
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224565
5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methyl-pyrimidin-2-yl]thiophene-2-sulfonamide
CID 50943377
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-pyrimidinesulfonamide
CID 59406262
4-[5-methyl-1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 168070196
N-methyl-5-pyrrolidin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
CID 56848834
6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
CID 56848835
N-tert-butyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
CID 56848944

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide (CID 90001370) is 5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide is CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)s1.
What is the InChIKey of 5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide?
The InChIKey is PCNXFOUZRCOZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S2/c1-3-16-4-5-19(31-16)32(29,30)26-15-6-8-28(9-7-15)21-17-10-18(14-11-24-27(2)12-14)25-20(17)22-13-23-21/h4-5,10-13,15,26H,3,6-9H2,1-2H3,(H,22,23,25).
What are the key properties of 5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide?
5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide has a molecular weight of 471.61 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 90001370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).