(E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide

C21H25ClN6O2 — CID 122255066

IUPAC(E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCc1nc(N2CCCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H25ClN6O2/c22-17-6-2-1-5-16(17)7-8-19(29)23-15-18-24-20(27-9-3-4-10-27)26-21(25-18)28-11-13-30-14-12-28/h1-2,5-8H,3-4,9-15H2,(H,23,29)/b8-7+
InChIKeyPZQRJTSELIGYLJ-BQYQJAHWSA-N
MW428.92 g/mol
LogP2.29
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide (PubChem CID 122255066) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide
PubChem CID122255066
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCc1nc(N2CCCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H25ClN6O2/c22-17-6-2-1-5-16(17)7-8-19(29)23-15-18-24-20(27-9-3-4-10-27)26-21(25-18)28-11-13-30-14-12-28/h1-2,5-8H,3-4,9-15H2,(H,23,29)/b8-7+
InChIKeyPZQRJTSELIGYLJ-BQYQJAHWSA-N
XLogP2.29
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318746
2-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]acetamide
CID 122255058
(E)-3-(2-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 39248673
(E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122317790
(E)-N-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
CID 121138116
(E)-3-(2-chlorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318190
N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyridine-2-carboxamide
CID 122255004
N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]acetamide
CID 122254955
2-fluoro-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]benzamide
CID 121016914
N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-4-phenylbenzamide
CID 122254981
(E)-3-(2-chlorophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 6213128
2-chloro-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]benzenesulfonamide
CID 122255045

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide (CID 122255066) is (E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NCc1nc(N2CCCC2)nc(N2CCOCC2)n1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide?
The InChIKey is PZQRJTSELIGYLJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c22-17-6-2-1-5-16(17)7-8-19(29)23-15-18-24-20(27-9-3-4-10-27)26-21(25-18)28-11-13-30-14-12-28/h1-2,5-8H,3-4,9-15H2,(H,23,29)/b8-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide has a molecular weight of 428.92 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 122255066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).