[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone

C29H34N6O5S — CID 141456571

IUPAC[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)C[C@H]3C)cc2OC)nc2c1ccn2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C29H34N6O5S/c1-5-40-27-23-13-14-35(41(37,38)19-21-9-7-6-8-10-21)26(23)31-29(32-27)30-24-12-11-22(17-25(24)39-4)28(36)34-16-15-33(3)18-20(34)2/h6-14,17,20H,5,15-16,18-19H2,1-4H3,(H,30,31,32)/t20-/m1/s1
InChIKeyWBHOYOOTANDCFJ-HXUWFJFHSA-N
MW578.70 g/mol
LogP3.74
Rot. Bonds9

About [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone

[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone (PubChem CID 141456571) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone
PubChem CID141456571
Molecular FormulaC29H34N6O5S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC Name[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)C[C@H]3C)cc2OC)nc2c1ccn2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C29H34N6O5S/c1-5-40-27-23-13-14-35(41(37,38)19-21-9-7-6-8-10-21)26(23)31-29(32-27)30-24-12-11-22(17-25(24)39-4)28(36)34-16-15-33(3)18-20(34)2/h6-14,17,20H,5,15-16,18-19H2,1-4H3,(H,30,31,32)/t20-/m1/s1
InChIKeyWBHOYOOTANDCFJ-HXUWFJFHSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone with MolForge

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Related Compounds

[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
[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
5-(2,4-dimethylpiperazine-1-carbonyl)-2-methoxy-N-methylbenzenesulfonamide
CID 71877292
[2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
CID 126500180
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone
CID 137418213
(3-methoxy-4-methylphenyl)-[(2R)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 25489891
(2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone
CID 71877416
[(2R)-2,4-dimethylpiperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 97094124
(2,4-dimethylpiperazin-1-yl)-[2-(ethylamino)-4-pyridinyl]methanone
CID 103738174

Frequently Asked Questions

What is the IUPAC name of [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone (CID 141456571) is [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone is CCOc1nc(Nc2ccc(C(=O)N3CCN(C)C[C@H]3C)cc2OC)nc2c1ccn2S(=O)(=O)Cc1ccccc1.
What is the InChIKey of [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone?
The InChIKey is WBHOYOOTANDCFJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-5-40-27-23-13-14-35(41(37,38)19-21-9-7-6-8-10-21)26(23)31-29(32-27)30-24-12-11-22(17-25(24)39-4)28(36)34-16-15-33(3)18-20(34)2/h6-14,17,20H,5,15-16,18-19H2,1-4H3,(H,30,31,32)/t20-/m1/s1.
What are the key properties of [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone?
[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone has a molecular weight of 578.70 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 141456571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).