2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile

C29H30N6O4S — CID 146934938

IUPAC2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
SMILESCS(=O)(=O)N1CCC(Oc2ccc(-c3ncnc4c3N=C(c3ccc(N5CCOCC5)cc3)C4)cc2C#N)CC1
InChIInChI=1S/C29H30N6O4S/c1-40(36,37)35-10-8-24(9-11-35)39-27-7-4-21(16-22(27)18-30)28-29-26(31-19-32-28)17-25(33-29)20-2-5-23(6-3-20)34-12-14-38-15-13-34/h2-7,16,19,24H,8-15,17H2,1H3
InChIKeyAFSWHHRCEFUNKE-UHFFFAOYSA-N
MW558.66 g/mol
LogP3.33
Rot. Bonds6

About 2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile

2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile (PubChem CID 146934938) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is 2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
PubChem CID146934938
Molecular FormulaC29H30N6O4S
Molecular Weight558.66 g/mol
Exact Mass558.20
IUPAC Name2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
SMILESCS(=O)(=O)N1CCC(Oc2ccc(-c3ncnc4c3N=C(c3ccc(N5CCOCC5)cc3)C4)cc2C#N)CC1
InChIInChI=1S/C29H30N6O4S/c1-40(36,37)35-10-8-24(9-11-35)39-27-7-4-21(16-22(27)18-30)28-29-26(31-19-32-28)17-25(33-29)20-2-5-23(6-3-20)34-12-14-38-15-13-34/h2-7,16,19,24H,8-15,17H2,1H3
InChIKeyAFSWHHRCEFUNKE-UHFFFAOYSA-N
XLogP3.33
TPSA121.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
CID 147827715
tert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine
CID 158407949
6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159314205
formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 144973124
5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile
CID 118537451
2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile
CID 118552176
2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 118537407
2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551882
5-[2-(4-morpholin-4-ylphenyl)furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71679191
5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile
CID 118552169
2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
CID 118537734
4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid
CID 118561945

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile (CID 146934938) is 2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile is CS(=O)(=O)N1CCC(Oc2ccc(-c3ncnc4c3N=C(c3ccc(N5CCOCC5)cc3)C4)cc2C#N)CC1.
What is the InChIKey of 2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is AFSWHHRCEFUNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c1-40(36,37)35-10-8-24(9-11-35)39-27-7-4-21(16-22(27)18-30)28-29-26(31-19-32-28)17-25(33-29)20-2-5-23(6-3-20)34-12-14-38-15-13-34/h2-7,16,19,24H,8-15,17H2,1H3.
What are the key properties of 2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile?
2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 558.66 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 146934938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).