4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile

C21H17N5O4S2 — CID 91564445

IUPAC4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)c2c(C)cnc3[nH]cc(-c4nc(S(C)(=O)=O)ncc4C#N)c23)cc1
InChIInChI=1S/C21H17N5O4S2/c1-12-4-6-15(7-5-12)32(29,30)19-13(2)9-23-20-17(19)16(11-24-20)18-14(8-22)10-25-21(26-18)31(3,27)28/h4-7,9-11H,1-3H3,(H,23,24)
InChIKeyTTXCPANQPZSKBQ-UHFFFAOYSA-N
MW467.53 g/mol
LogP2.74
Rot. Bonds4

About 4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile

4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile (PubChem CID 91564445) has the molecular formula C21H17N5O4S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile
PubChem CID91564445
Molecular FormulaC21H17N5O4S2
Molecular Weight467.53 g/mol
Exact Mass467.07
IUPAC Name4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)c2c(C)cnc3[nH]cc(-c4nc(S(C)(=O)=O)ncc4C#N)c23)cc1
InChIInChI=1S/C21H17N5O4S2/c1-12-4-6-15(7-5-12)32(29,30)19-13(2)9-23-20-17(19)16(11-24-20)18-14(8-22)10-25-21(26-18)31(3,27)28/h4-7,9-11H,1-3H3,(H,23,24)
InChIKeyTTXCPANQPZSKBQ-UHFFFAOYSA-N
XLogP2.74
TPSA146.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,1-Dioxidotetrahydro-2h-Thiopyran-4-Yl)-4-[2-(1-Methylethyl)-1h-Pyrrolo[2,3-B]pyridin-4-Yl]benzenesulfonamide
CID 59744451
N-(3-{[(5-Cyano-2-Phenyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl)amino]methyl}pyridin-2-Yl)-N-Methylmethanesulfonamide
CID 71277531
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162673339
N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648953
4-(4-cyanophenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 24875481
N-(1,1-dioxothian-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 44591575
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 44591576
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinesulfonamide
CID 59406184
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-pyrimidinesulfonamide
CID 59406262
N-(1,1-dioxothian-4-yl)-5-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-sulfonamide
CID 59406271
4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide
CID 59744417

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile (CID 91564445) is 4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile is Cc1ccc(S(=O)(=O)c2c(C)cnc3[nH]cc(-c4nc(S(C)(=O)=O)ncc4C#N)c23)cc1.
What is the InChIKey of 4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile?
The InChIKey is TTXCPANQPZSKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S2/c1-12-4-6-15(7-5-12)32(29,30)19-13(2)9-23-20-17(19)16(11-24-20)18-14(8-22)10-25-21(26-18)31(3,27)28/h4-7,9-11H,1-3H3,(H,23,24).
What are the key properties of 4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile?
4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile has a molecular weight of 467.53 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile is sourced from PubChem (CID 91564445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).