[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

C29H33N5O6S — CID 141456590

IUPAC[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCC[C@H]3COC)cc2OC)nc2c1ccn2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C29H33N5O6S/c1-4-40-27-23-14-16-34(41(36,37)19-20-9-6-5-7-10-20)26(23)31-29(32-27)30-24-13-12-21(17-25(24)39-3)28(35)33-15-8-11-22(33)18-38-2/h5-7,9-10,12-14,16-17,22H,4,8,11,15,18-19H2,1-3H3,(H,30,31,32)/t22-/m0/s1
InChIKeyNTRFMCKSFXSVSJ-QFIPXVFZSA-N
MW579.68 g/mol
LogP4.21
Rot. Bonds11

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

[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 141456590) has the molecular formula C29H33N5O6S and a molecular weight of 579.68 g/mol. Its IUPAC name is [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID141456590
Molecular FormulaC29H33N5O6S
Molecular Weight579.68 g/mol
Exact Mass579.22
IUPAC Name[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCC[C@H]3COC)cc2OC)nc2c1ccn2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C29H33N5O6S/c1-4-40-27-23-14-16-34(41(36,37)19-20-9-6-5-7-10-20)26(23)31-29(32-27)30-24-13-12-21(17-25(24)39-3)28(35)33-15-8-11-22(33)18-38-2/h5-7,9-10,12-14,16-17,22H,4,8,11,15,18-19H2,1-3H3,(H,30,31,32)/t22-/m0/s1
InChIKeyNTRFMCKSFXSVSJ-QFIPXVFZSA-N
XLogP4.21
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.68
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-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]-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
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(1-methylindazol-6-yl)methanone
CID 141275744
(4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210005
[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
(4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110473392
(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411281
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 55453365
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428

Frequently Asked Questions

What is the IUPAC name of [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 141456590) is [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is CCOc1nc(Nc2ccc(C(=O)N3CCC[C@H]3COC)cc2OC)nc2c1ccn2S(=O)(=O)Cc1ccccc1.
What is the InChIKey of [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NTRFMCKSFXSVSJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H33N5O6S/c1-4-40-27-23-14-16-34(41(36,37)19-20-9-6-5-7-10-20)26(23)31-29(32-27)30-24-13-12-21(17-25(24)39-3)28(35)33-15-8-11-22(33)18-38-2/h5-7,9-10,12-14,16-17,22H,4,8,11,15,18-19H2,1-3H3,(H,30,31,32)/t22-/m0/s1.
What are the key properties of [4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 579.68 g/mol, XLogP of 4.21, 11 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]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 141456590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).