4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide

C24H23N5O4 — CID 67114623

IUPAC4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide
SMILESCOc1cc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C(N)=O
InChIInChI=1S/C24H23N5O4/c1-31-22-13-17(3-4-19(22)23(26)30)28-24-27-9-6-20(29-24)15-2-5-21(16(12-15)14-25)33-18-7-10-32-11-8-18/h2-6,9,12-13,18H,7-8,10-11H2,1H3,(H2,26,30)(H,27,28,29)
InChIKeyDUWNBOQVZCECEU-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.42
Rot. Bonds7

About 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide

4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide (PubChem CID 67114623) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide.

Molecular Properties

Compound Name4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide
PubChem CID67114623
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide
SMILESCOc1cc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C(N)=O
InChIInChI=1S/C24H23N5O4/c1-31-22-13-17(3-4-19(22)23(26)30)28-24-27-9-6-20(29-24)15-2-5-21(16(12-15)14-25)33-18-7-10-32-11-8-18/h2-6,9,12-13,18H,7-8,10-11H2,1H3,(H2,26,30)(H,27,28,29)
InChIKeyDUWNBOQVZCECEU-UHFFFAOYSA-N
XLogP3.42
TPSA132.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 173470533
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 67114689
N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 67115599
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
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 67114658
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-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 66571512
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 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide?
The IUPAC name of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide (CID 67114623) is 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide.
What is the SMILES notation for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide?
The canonical SMILES for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide is COc1cc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C(N)=O.
What is the InChIKey of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide?
The InChIKey is DUWNBOQVZCECEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-31-22-13-17(3-4-19(22)23(26)30)28-24-27-9-6-20(29-24)15-2-5-21(16(12-15)14-25)33-18-7-10-32-11-8-18/h2-6,9,12-13,18H,7-8,10-11H2,1H3,(H2,26,30)(H,27,28,29).
What are the key properties of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide?
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide has a molecular weight of 445.48 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide is sourced from PubChem (CID 67114623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).