(E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C26H29N5O4 — CID 122299297

IUPAC(E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)cc(OC)c1OC
InChIInChI=1S/C26H29N5O4/c1-33-22-15-19(16-23(34-2)25(22)35-3)9-10-24(32)29-20-17-27-26(28-18-20)31-13-11-30(12-14-31)21-7-5-4-6-8-21/h4-10,15-18H,11-14H2,1-3H3,(H,29,32)/b10-9+
InChIKeyNJJYAEFPZBZJRM-MDZDMXLPSA-N
MW475.55 g/mol
LogP3.48
Rot. Bonds8

About (E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 122299297) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is (E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID122299297
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name(E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)cc(OC)c1OC
InChIInChI=1S/C26H29N5O4/c1-33-22-15-19(16-23(34-2)25(22)35-3)9-10-24(32)29-20-17-27-26(28-18-20)31-13-11-30(12-14-31)21-7-5-4-6-8-21/h4-10,15-18H,11-14H2,1-3H3,(H,29,32)/b10-9+
InChIKeyNJJYAEFPZBZJRM-MDZDMXLPSA-N
XLogP3.48
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 108753787
(E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 122301006
N-(4-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78569110
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
3-phenyl-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359677
3,5-dimethoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 91968002
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
3,4,5-trimethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 121112859
(E)-N-(2-morpholin-4-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7922277
(E)-3-(3-hydroxyphenyl)-N-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135360057

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 122299297) is (E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is NJJYAEFPZBZJRM-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-33-22-15-19(16-23(34-2)25(22)35-3)9-10-24(32)29-20-17-27-26(28-18-20)31-13-11-30(12-14-31)21-7-5-4-6-8-21/h4-10,15-18H,11-14H2,1-3H3,(H,29,32)/b10-9+.
What are the key properties of (E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 475.55 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 122299297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).