4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide

C30H35N5O4 — CID 160887173

IUPAC4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
SMILESCOc1cc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C(=O)NCCCN(C)C
InChIInChI=1S/C30H35N5O4/c1-35(2)14-4-12-33-30(36)25-7-5-21(17-28(25)37-3)18-29-32-13-9-26(34-29)22-6-8-27(23(19-22)20-31)39-24-10-15-38-16-11-24/h5-9,13,17,19,24H,4,10-12,14-16,18H2,1-3H3,(H,33,36)
InChIKeySNUHUGJUNANZLN-UHFFFAOYSA-N
MW529.64 g/mol
LogP3.85
Rot. Bonds11

About 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide

4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide (PubChem CID 160887173) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
PubChem CID160887173
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Name4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
SMILESCOc1cc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C(=O)NCCCN(C)C
InChIInChI=1S/C30H35N5O4/c1-35(2)14-4-12-33-30(36)25-7-5-21(17-28(25)37-3)18-29-32-13-9-26(34-29)22-6-8-27(23(19-22)20-31)39-24-10-15-38-16-11-24/h5-9,13,17,19,24H,4,10-12,14-16,18H2,1-3H3,(H,33,36)
InChIKeySNUHUGJUNANZLN-UHFFFAOYSA-N
XLogP3.85
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide with MolForge

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Related Compounds

5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 158557459
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 159325749
2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 159934983
tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate
CID 148807989
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfinamide;hydrate
CID 159744578
5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 147846784
5-[2-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 147598583
5-[2-[[2-(3-methoxycyclopentyl)-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 162138286
5-[2-[[3-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159864422
5-[2-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;hydrate
CID 159194566
5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159706316
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide
CID 67114623

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide?
The IUPAC name of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide (CID 160887173) is 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide.
What is the SMILES notation for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide?
The canonical SMILES for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide is COc1cc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C(=O)NCCCN(C)C.
What is the InChIKey of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide?
The InChIKey is SNUHUGJUNANZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-35(2)14-4-12-33-30(36)25-7-5-21(17-28(25)37-3)18-29-32-13-9-26(34-29)22-6-8-27(23(19-22)20-31)39-24-10-15-38-16-11-24/h5-9,13,17,19,24H,4,10-12,14-16,18H2,1-3H3,(H,33,36).
What are the key properties of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide?
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide has a molecular weight of 529.64 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 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]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide is sourced from PubChem (CID 160887173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).