2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol

C25H30N6O4S — CID 118288877

IUPAC2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol
SMILESCCOc1nc(Nc2cnn(C3CCCC3(C)O)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H30N6O4S/c1-5-35-23-19-12-14-30(36(33,34)18-10-8-16(2)9-11-18)22(19)28-24(29-23)27-20-15-26-31(17(20)3)21-7-6-13-25(21,4)32/h8-12,14-15,21,32H,5-7,13H2,1-4H3,(H,27,28,29)
InChIKeySVWWCYGONMDWEX-UHFFFAOYSA-N
MW510.62 g/mol
LogP4.10
Rot. Bonds7

About 2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol

2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol (PubChem CID 118288877) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol.

Molecular Properties

Compound Name2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol
PubChem CID118288877
Molecular FormulaC25H30N6O4S
Molecular Weight510.62 g/mol
Exact Mass510.20
IUPAC Name2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol
SMILESCCOc1nc(Nc2cnn(C3CCCC3(C)O)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H30N6O4S/c1-5-35-23-19-12-14-30(36(33,34)18-10-8-16(2)9-11-18)22(19)28-24(29-23)27-20-15-26-31(17(20)3)21-7-6-13-25(21,4)32/h8-12,14-15,21,32H,5-7,13H2,1-4H3,(H,27,28,29)
InChIKeySVWWCYGONMDWEX-UHFFFAOYSA-N
XLogP4.10
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol with MolForge

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Related Compounds

3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one
CID 118288911
N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 118288718
[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286437
[3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286386
3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile
CID 141455553
4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane
CID 162122496
4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129266743
[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 141456590
[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid
CID 138595376
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162
N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 86706477
tert-butyl 3-[[7-(4-methylphenyl)sulfonyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166770031

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol?
The IUPAC name of 2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol (CID 118288877) is 2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol.
What is the SMILES notation for 2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol?
The canonical SMILES for 2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol is CCOc1nc(Nc2cnn(C3CCCC3(C)O)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol?
The InChIKey is SVWWCYGONMDWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-5-35-23-19-12-14-30(36(33,34)18-10-8-16(2)9-11-18)22(19)28-24(29-23)27-20-15-26-31(17(20)3)21-7-6-13-25(21,4)32/h8-12,14-15,21,32H,5-7,13H2,1-4H3,(H,27,28,29).
What are the key properties of 2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol?
2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol has a molecular weight of 510.62 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol is sourced from PubChem (CID 118288877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).