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

C28H32N6O5S — CID 118286437

IUPAC[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32N6O5S/c1-5-39-26-22-12-13-34(40(36,37)21-9-6-19(2)7-10-21)25(22)30-28(31-26)29-23-11-8-20(18-24(23)38-4)27(35)33-16-14-32(3)15-17-33/h6-13,18H,5,14-17H2,1-4H3,(H,29,30,31)
InChIKeyRTLKLCOZWWCUHD-UHFFFAOYSA-N
MW564.67 g/mol
LogP3.52
Rot. Bonds8

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

[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 118286437) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is [4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID118286437
Molecular FormulaC28H32N6O5S
Molecular Weight564.67 g/mol
Exact Mass564.22
IUPAC Name[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32N6O5S/c1-5-39-26-22-12-13-34(40(36,37)21-9-6-19(2)7-10-21)25(22)30-28(31-26)29-23-11-8-20(18-24(23)38-4)27(35)33-16-14-32(3)15-17-33/h6-13,18H,5,14-17H2,1-4H3,(H,29,30,31)
InChIKeyRTLKLCOZWWCUHD-UHFFFAOYSA-N
XLogP3.52
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286386
[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone
CID 141456571
N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 118288718
3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one
CID 118288911
[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]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 141456590
[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 141456593
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
[4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 118286448
N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 67434474

Frequently Asked Questions

What is the IUPAC name of [4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (CID 118286437) is [4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RTLKLCOZWWCUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5S/c1-5-39-26-22-12-13-34(40(36,37)21-9-6-19(2)7-10-21)25(22)30-28(31-26)29-23-11-8-20(18-24(23)38-4)27(35)33-16-14-32(3)15-17-33/h6-13,18H,5,14-17H2,1-4H3,(H,29,30,31).
What are the key properties of [4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 564.67 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 118286437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).