6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide

C26H28N6O6 — CID 166583962

IUPAC6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide
SMILESCCC(O)(O)NC(=O)c1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)nc1OC
InChIInChI=1S/C26H28N6O6/c1-3-26(34,35)32-23(33)19-5-7-22(30-24(19)36-2)31-25-28-11-8-20(29-25)16-4-6-21(17(14-16)15-27)38-18-9-12-37-13-10-18/h4-8,11,14,18,34-35H,3,9-10,12-13H2,1-2H3,(H,32,33)(H,28,29,30,31)
InChIKeyICWDKWUHJZKLNE-UHFFFAOYSA-N
MW520.55 g/mol
LogP2.50
Rot. Bonds9

About 6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide

6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide (PubChem CID 166583962) has the molecular formula C26H28N6O6 and a molecular weight of 520.55 g/mol. Its IUPAC name is 6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide
PubChem CID166583962
Molecular FormulaC26H28N6O6
Molecular Weight520.55 g/mol
Exact Mass520.21
IUPAC Name6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide
SMILESCCC(O)(O)NC(=O)c1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)nc1OC
InChIInChI=1S/C26H28N6O6/c1-3-26(34,35)32-23(33)19-5-7-22(30-24(19)36-2)31-25-28-11-8-20(29-25)16-4-6-21(17(14-16)15-27)38-18-9-12-37-13-10-18/h4-8,11,14,18,34-35H,3,9-10,12-13H2,1-2H3,(H,32,33)(H,28,29,30,31)
InChIKeyICWDKWUHJZKLNE-UHFFFAOYSA-N
XLogP2.50
TPSA171.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide
CID 67114623
2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 71295114
5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71295372
2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 67114689
5-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 67115599
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[[4-[6-cyano-5-(oxan-4-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-2-methoxypyridine-3-carboxamide
CID 138562164
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 67114658
5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 173470533
N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 67114837

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide?
The IUPAC name of 6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide (CID 166583962) is 6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide is CCC(O)(O)NC(=O)c1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)nc1OC.
What is the InChIKey of 6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide?
The InChIKey is ICWDKWUHJZKLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O6/c1-3-26(34,35)32-23(33)19-5-7-22(30-24(19)36-2)31-25-28-11-8-20(29-25)16-4-6-21(17(14-16)15-27)38-18-9-12-37-13-10-18/h4-8,11,14,18,34-35H,3,9-10,12-13H2,1-2H3,(H,32,33)(H,28,29,30,31).
What are the key properties of 6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide?
6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide has a molecular weight of 520.55 g/mol, XLogP of 2.50, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(1,1-dihydroxypropyl)-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 166583962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).