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

C28H31ClN6O5S — CID 141456593

IUPAC[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)c(Cl)c2OC)nc2c1ccn2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C28H31ClN6O5S/c1-4-40-26-21-12-13-35(41(37,38)18-19-8-6-5-7-9-19)25(21)31-28(32-26)30-22-11-10-20(23(29)24(22)39-3)27(36)34-16-14-33(2)15-17-34/h5-13H,4,14-18H2,1-3H3,(H,30,31,32)
InChIKeyALWIUEZBGIRPOS-UHFFFAOYSA-N
MW599.11 g/mol
LogP4.00
Rot. Bonds9

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

[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 141456593) has the molecular formula C28H31ClN6O5S and a molecular weight of 599.11 g/mol. Its IUPAC name is [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID141456593
Molecular FormulaC28H31ClN6O5S
Molecular Weight599.11 g/mol
Exact Mass598.18
IUPAC Name[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)c(Cl)c2OC)nc2c1ccn2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C28H31ClN6O5S/c1-4-40-26-21-12-13-35(41(37,38)18-19-8-6-5-7-9-19)25(21)31-28(32-26)30-22-11-10-20(23(29)24(22)39-3)27(36)34-16-14-33(2)15-17-34/h5-13H,4,14-18H2,1-3H3,(H,30,31,32)
InChIKeyALWIUEZBGIRPOS-UHFFFAOYSA-N
XLogP4.00
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.11
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-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]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone
CID 141456571
[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 141456590
[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
[2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
CID 126500180
tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate
CID 156777157
(4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone
CID 71914403
3,4,5-trimethoxy-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 3163319
[2-(2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253755
3-[[3-methoxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 87563640
[2-(2-ethylanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253729
(4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone
CID 122174591

Frequently Asked Questions

What is the IUPAC name of [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (CID 141456593) is [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)c(Cl)c2OC)nc2c1ccn2S(=O)(=O)Cc1ccccc1.
What is the InChIKey of [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ALWIUEZBGIRPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O5S/c1-4-40-26-21-12-13-35(41(37,38)18-19-8-6-5-7-9-19)25(21)31-28(32-26)30-22-11-10-20(23(29)24(22)39-3)27(36)34-16-14-33(2)15-17-34/h5-13H,4,14-18H2,1-3H3,(H,30,31,32).
What are the key properties of [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 599.11 g/mol, XLogP of 4.00, 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]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 141456593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).