5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile

C28H31N5O3 — CID 138576539

IUPAC5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)ccc1C1CCN(C)C1
InChIInChI=1S/C28H31N5O3/c1-33-12-8-21(18-33)24-4-6-26(32-28(24)34-2)31-27-16-20(7-11-30-27)19-3-5-25(22(15-19)17-29)36-23-9-13-35-14-10-23/h3-7,11,15-16,21,23H,8-10,12-14,18H2,1-2H3,(H,30,31,32)
InChIKeyXFZBEVHPWHGJCT-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.74
Rot. Bonds7

About 5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 138576539) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID138576539
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)ccc1C1CCN(C)C1
InChIInChI=1S/C28H31N5O3/c1-33-12-8-21(18-33)24-4-6-26(32-28(24)34-2)31-27-16-20(7-11-30-27)19-3-5-25(22(15-19)17-29)36-23-9-13-35-14-10-23/h3-7,11,15-16,21,23H,8-10,12-14,18H2,1-2H3,(H,30,31,32)
InChIKeyXFZBEVHPWHGJCT-UHFFFAOYSA-N
XLogP4.74
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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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
2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 71295188
6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-3-carbonitrile
CID 71295333
N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]formamide;5-cyclopropyl-1,2-oxazole
CID 145336303
2-[1-[(2R)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138561996
cis-(1R,2R)-2-cyano-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129256376
5-[6-[[6-methoxy-5-(2-oxa-5-azabicyclo[2.2.2]oct-1(6)-ene-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 166648520
6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide
CID 166583962
2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 71295114
N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 129244301
trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide
CID 129244208
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 159325749

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile (CID 138576539) is 5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile is COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)ccc1C1CCN(C)C1.
What is the InChIKey of 5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is XFZBEVHPWHGJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-33-12-8-21(18-33)24-4-6-26(32-28(24)34-2)31-27-16-20(7-11-30-27)19-3-5-25(22(15-19)17-29)36-23-9-13-35-14-10-23/h3-7,11,15-16,21,23H,8-10,12-14,18H2,1-2H3,(H,30,31,32).
What are the key properties of 5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 485.59 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[6-methoxy-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 138576539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).