[3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C29H34N6O5S — CID 118286386

IUPAC[3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1nc(OCC)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1
InChIInChI=1S/C29H34N6O5S/c1-5-39-25-19-21(28(36)34-17-15-33(4)16-18-34)9-12-24(25)30-29-31-26-23(27(32-29)40-6-2)13-14-35(26)41(37,38)22-10-7-20(3)8-11-22/h7-14,19H,5-6,15-18H2,1-4H3,(H,30,31,32)
InChIKeyGQEGRYWPQRJJCK-UHFFFAOYSA-N
MW578.70 g/mol
LogP3.91
Rot. Bonds9

About [3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 118286386) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is [3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID118286386
Molecular FormulaC29H34N6O5S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC Name[3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1nc(OCC)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1
InChIInChI=1S/C29H34N6O5S/c1-5-39-25-19-21(28(36)34-17-15-33(4)16-18-34)9-12-24(25)30-29-31-26-23(27(32-29)40-6-2)13-14-35(26)41(37,38)22-10-7-20(3)8-11-22/h7-14,19H,5-6,15-18H2,1-4H3,(H,30,31,32)
InChIKeyGQEGRYWPQRJJCK-UHFFFAOYSA-N
XLogP3.91
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286437
N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 118288718
[2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
CID 126500180
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
[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 141456593
[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 141456590
3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 90985750
[4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 171357994
[5-(2-ethoxyanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230172
2-[[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70797368
4-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 3641567
[4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 118286448

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 118286386) is [3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1nc(OCC)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1.
What is the InChIKey of [3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GQEGRYWPQRJJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-5-39-25-19-21(28(36)34-17-15-33(4)16-18-34)9-12-24(25)30-29-31-26-23(27(32-29)40-6-2)13-14-35(26)41(37,38)22-10-7-20(3)8-11-22/h7-14,19H,5-6,15-18H2,1-4H3,(H,30,31,32).
What are the key properties of [3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 578.70 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 118286386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).