(Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride

C29H31ClN8O2 — CID 139562234

IUPAC(Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride
SMILESCOc1cc(N2CCC(N(C)C)CC2)c(N)cc1Nc1ncnc(-c2cnc3cc(/C=C\C(=O)Cl)ccc3c2)n1
InChIInChI=1S/C29H31ClN8O2/c1-37(2)21-8-10-38(11-9-21)25-15-26(40-3)24(14-22(25)31)35-29-34-17-33-28(36-29)20-13-19-6-4-18(5-7-27(30)39)12-23(19)32-16-20/h4-7,12-17,21H,8-11,31H2,1-3H3,(H,33,34,35,36)/b7-5-
InChIKeyCFXMHVRKEYTNSE-ALCCZGGFSA-N
MW559.07 g/mol
LogP4.73
Rot. Bonds8

About (Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride

(Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride (PubChem CID 139562234) has the molecular formula C29H31ClN8O2 and a molecular weight of 559.07 g/mol. Its IUPAC name is (Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride
PubChem CID139562234
Molecular FormulaC29H31ClN8O2
Molecular Weight559.07 g/mol
Exact Mass558.23
IUPAC Name(Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride
SMILESCOc1cc(N2CCC(N(C)C)CC2)c(N)cc1Nc1ncnc(-c2cnc3cc(/C=C\C(=O)Cl)ccc3c2)n1
InChIInChI=1S/C29H31ClN8O2/c1-37(2)21-8-10-38(11-9-21)25-15-26(40-3)24(14-22(25)31)35-29-34-17-33-28(36-29)20-13-19-6-4-18(5-7-27(30)39)12-23(19)32-16-20/h4-7,12-17,21H,8-11,31H2,1-3H3,(H,33,34,35,36)/b7-5-
InChIKeyCFXMHVRKEYTNSE-ALCCZGGFSA-N
XLogP4.73
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.07
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride?
The IUPAC name of (Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride (CID 139562234) is (Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride.
What is the SMILES notation for (Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride?
The canonical SMILES for (Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride is COc1cc(N2CCC(N(C)C)CC2)c(N)cc1Nc1ncnc(-c2cnc3cc(/C=C\C(=O)Cl)ccc3c2)n1.
What is the InChIKey of (Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride?
The InChIKey is CFXMHVRKEYTNSE-ALCCZGGFSA-N. The full InChI is InChI=1S/C29H31ClN8O2/c1-37(2)21-8-10-38(11-9-21)25-15-26(40-3)24(14-22(25)31)35-29-34-17-33-28(36-29)20-13-19-6-4-18(5-7-27(30)39)12-23(19)32-16-20/h4-7,12-17,21H,8-11,31H2,1-3H3,(H,33,34,35,36)/b7-5-.
What are the key properties of (Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride?
(Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride has a molecular weight of 559.07 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[4-[5-amino-4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]quinolin-7-yl]prop-2-enoyl chloride is sourced from PubChem (CID 139562234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).