4-[6-[4-(2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C23H20FN7O2S — CID 170562844

IUPAC4-[6-[4-(2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ncnc5[nH]cc(C#N)c45)cn3)CC2)c(F)c1
InChIInChI=1S/C23H20FN7O2S/c1-15-2-4-19(18(24)10-15)34(32,33)31-8-6-30(7-9-31)20-5-3-16(12-26-20)22-21-17(11-25)13-27-23(21)29-14-28-22/h2-5,10,12-14H,6-9H2,1H3,(H,27,28,29)
InChIKeyKTSIAFSPOJRZJL-UHFFFAOYSA-N
MW477.53 g/mol
LogP2.85
Rot. Bonds4

About 4-[6-[4-(2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[6-[4-(2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 170562844) has the molecular formula C23H20FN7O2S and a molecular weight of 477.53 g/mol. Its IUPAC name is 4-[6-[4-(2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[6-[4-(2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID170562844
Molecular FormulaC23H20FN7O2S
Molecular Weight477.53 g/mol
Exact Mass477.14
IUPAC Name4-[6-[4-(2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ncnc5[nH]cc(C#N)c45)cn3)CC2)c(F)c1
InChIInChI=1S/C23H20FN7O2S/c1-15-2-4-19(18(24)10-15)34(32,33)31-8-6-30(7-9-31)20-5-3-16(12-26-20)22-21-17(11-25)13-27-23(21)29-14-28-22/h2-5,10,12-14H,6-9H2,1H3,(H,27,28,29)
InChIKeyKTSIAFSPOJRZJL-UHFFFAOYSA-N
XLogP2.85
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide
CID 78324135
(S)-6-(3-cyano-6-ethyl-5-fluoro-1-(pyrimidin-2-yl)-1H-indol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 66731056
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N-(3-{[(5-Cyano-2-Phenyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl)amino]methyl}pyridin-2-Yl)-N-Methylmethanesulfonamide
CID 71277531
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)pyridin-3-sulfonamide
CID 57345328
2-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylacetonitrile
CID 58177456
N-methyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996291
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
1-(3-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469115
Benzenesulfonamide, N-[2-chloro-5-[3-(4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-fluoro-
CID 145977475
4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 134812697
N,N-dimethyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-3-yl]benzenesulfonamide
CID 118720611

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[6-[4-(2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 170562844) is 4-[6-[4-(2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[6-[4-(2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[6-[4-(2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ncnc5[nH]cc(C#N)c45)cn3)CC2)c(F)c1.
What is the InChIKey of 4-[6-[4-(2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is KTSIAFSPOJRZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O2S/c1-15-2-4-19(18(24)10-15)34(32,33)31-8-6-30(7-9-31)20-5-3-16(12-26-20)22-21-17(11-25)13-27-23(21)29-14-28-22/h2-5,10,12-14H,6-9H2,1H3,(H,27,28,29).
What are the key properties of 4-[6-[4-(2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[6-[4-(2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 477.53 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170562844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).