(E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide

C26H29N5O4 — CID 122325963

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(Nc3cc(C)nc(N4CCOCC4)n3)cc2)cc1OC
InChIInChI=1S/C26H29N5O4/c1-18-16-24(30-26(27-18)31-12-14-35-15-13-31)28-20-6-8-21(9-7-20)29-25(32)11-5-19-4-10-22(33-2)23(17-19)34-3/h4-11,16-17H,12-15H2,1-3H3,(H,29,32)(H,27,28,30)/b11-5+
InChIKeySGXQNOMCYIVQJQ-VZUCSPMQSA-N
MW475.55 g/mol
LogP4.03
Rot. Bonds8

About (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (PubChem CID 122325963) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
PubChem CID122325963
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(Nc3cc(C)nc(N4CCOCC4)n3)cc2)cc1OC
InChIInChI=1S/C26H29N5O4/c1-18-16-24(30-26(27-18)31-12-14-35-15-13-31)28-20-6-8-21(9-7-20)29-25(32)11-5-19-4-10-22(33-2)23(17-19)34-3/h4-11,16-17H,12-15H2,1-3H3,(H,29,32)(H,27,28,30)/b11-5+
InChIKeySGXQNOMCYIVQJQ-VZUCSPMQSA-N
XLogP4.03
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 53047904
(E)-3-(3,4-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 1107601
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 121031969
3-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylphenyl)prop-2-enamide
CID 1232475
2-methoxy-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122325940
2-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 53047890
3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 53047832
(E)-3-(3,4-dimethoxyphenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]prop-2-enamide
CID 121075274
3,4-dimethyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 53047898
3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide
CID 122326061
5-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-3-carboxamide
CID 122326053
2,4-dichloro-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 53047913

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (CID 122325963) is (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(Nc3cc(C)nc(N4CCOCC4)n3)cc2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The InChIKey is SGXQNOMCYIVQJQ-VZUCSPMQSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-18-16-24(30-26(27-18)31-12-14-35-15-13-31)28-20-6-8-21(9-7-20)29-25(32)11-5-19-4-10-22(33-2)23(17-19)34-3/h4-11,16-17H,12-15H2,1-3H3,(H,29,32)(H,27,28,30)/b11-5+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide has a molecular weight of 475.55 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122325963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).