N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indazol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide

C26H30N8O2 — CID 121280156

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indazol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3ncc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C26H30N8O2/c1-6-25(35)29-19-15-20(23(36-5)16-22(19)33(4)14-13-32(2)3)30-26-27-12-11-24(31-26)34-21-10-8-7-9-18(21)17-28-34/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,35)(H,27,30,31)
InChIKeyFGZYQNJCGKLJDH-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.69
Rot. Bonds10

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indazol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indazol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 121280156) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indazol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indazol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID121280156
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indazol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3ncc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C26H30N8O2/c1-6-25(35)29-19-15-20(23(36-5)16-22(19)33(4)14-13-32(2)3)30-26-27-12-11-24(31-26)34-21-10-8-7-9-18(21)17-28-34/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,35)(H,27,30,31)
InChIKeyFGZYQNJCGKLJDH-UHFFFAOYSA-N
XLogP3.69
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indazol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indazol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide (CID 121280156) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indazol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indazol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indazol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3ncc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indazol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is FGZYQNJCGKLJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-6-25(35)29-19-15-20(23(36-5)16-22(19)33(4)14-13-32(2)3)30-26-27-12-11-24(31-26)34-21-10-8-7-9-18(21)17-28-34/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,35)(H,27,30,31).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indazol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indazol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 486.58 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indazol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 121280156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).