5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C30H33N5O2 — CID 144973340

IUPAC5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN1CCN(c2ccc(-c3cc4c([nH]3)NCC=C4c3ccc(OC4CCOCC4)c(C#N)c3)cc2)CC1
InChIInChI=1S/C30H33N5O2/c1-34-12-14-35(15-13-34)24-5-2-21(3-6-24)28-19-27-26(8-11-32-30(27)33-28)22-4-7-29(23(18-22)20-31)37-25-9-16-36-17-10-25/h2-8,18-19,25,32-33H,9-17H2,1H3
InChIKeyXSIJJTPFGRVUIY-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.72
Rot. Bonds5

About 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 144973340) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID144973340
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC Name5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN1CCN(c2ccc(-c3cc4c([nH]3)NCC=C4c3ccc(OC4CCOCC4)c(C#N)c3)cc2)CC1
InChIInChI=1S/C30H33N5O2/c1-34-12-14-35(15-13-34)24-5-2-21(3-6-24)28-19-27-26(8-11-32-30(27)33-28)22-4-7-29(23(18-22)20-31)37-25-9-16-36-17-10-25/h2-8,18-19,25,32-33H,9-17H2,1H3
InChIKeyXSIJJTPFGRVUIY-UHFFFAOYSA-N
XLogP4.72
TPSA76.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

5-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 71295091
5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71679359
2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551882
methane;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile
CID 159158464
4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 157447393
5-[2-(4-morpholin-4-ylphenyl)furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71679191
5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile
CID 118551953
5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile
CID 118537451
formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 144973124
5-[2-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;hydrate
CID 159194566
2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159645836
tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate
CID 118537641

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 144973340) is 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CN1CCN(c2ccc(-c3cc4c([nH]3)NCC=C4c3ccc(OC4CCOCC4)c(C#N)c3)cc2)CC1.
What is the InChIKey of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is XSIJJTPFGRVUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-34-12-14-35(15-13-34)24-5-2-21(3-6-24)28-19-27-26(8-11-32-30(27)33-28)22-4-7-29(23(18-22)20-31)37-25-9-16-36-17-10-25/h2-8,18-19,25,32-33H,9-17H2,1H3.
What are the key properties of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 495.63 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 144973340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).