5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C30H25N5O4S — CID 118537685

IUPAC5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N)nc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C30H25N5O4S/c31-18-22-16-20(6-8-28(22)39-23-11-14-38-15-12-23)25-10-13-33-30-26(25)17-27(21-7-9-29(32)34-19-21)35(30)40(36,37)24-4-2-1-3-5-24/h1-10,13,16-17,19,23H,11-12,14-15H2,(H2,32,34)
InChIKeyHJEXHLNFPFRQAI-UHFFFAOYSA-N
MW551.63 g/mol
LogP5.01
Rot. Bonds6

About 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537685) has the molecular formula C30H25N5O4S and a molecular weight of 551.63 g/mol. Its IUPAC name is 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537685
Molecular FormulaC30H25N5O4S
Molecular Weight551.63 g/mol
Exact Mass551.16
IUPAC Name5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N)nc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C30H25N5O4S/c31-18-22-16-20(6-8-28(22)39-23-11-14-38-15-12-23)25-10-13-33-30-26(25)17-27(21-7-9-29(32)34-19-21)35(30)40(36,37)24-4-2-1-3-5-24/h1-10,13,16-17,19,23H,11-12,14-15H2,(H2,32,34)
InChIKeyHJEXHLNFPFRQAI-UHFFFAOYSA-N
XLogP5.01
TPSA133.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(Oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile
CID 71295205
1-(5-cyano-2-methoxyphenyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 89613451
US10072001, Example 77
CID 118537452
US10072001, Example 47
CID 118537799
US10072001, Example 54
CID 118537377
US10072001, Example 63
CID 118537440
US10072001, Example 82
CID 118537548
US10072001, Example 65
CID 118537860
1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 86687625
5-(4-ethylsulfonylpiperazin-1-yl)-2-(4-phenylmethoxy-3-pyridin-3-ylphenyl)-1H-imidazo[4,5-b]pyridine
CID 90368126
US10072001, Example 12
CID 118537354
US10072001, Example 5
CID 118537365

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537685) is 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N)nc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is HJEXHLNFPFRQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4S/c31-18-22-16-20(6-8-28(22)39-23-11-14-38-15-12-23)25-10-13-33-30-26(25)17-27(21-7-9-29(32)34-19-21)35(30)40(36,37)24-4-2-1-3-5-24/h1-10,13,16-17,19,23H,11-12,14-15H2,(H2,32,34).
What are the key properties of 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 551.63 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).