N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C29H35N7O3 — CID 118912891

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCO)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H35N7O3/c1-6-28(38)31-23-17-24(27(39-5)18-26(23)35(4)14-13-34(2)3)33-29-30-12-11-22(32-29)21-19-36(15-16-37)25-10-8-7-9-20(21)25/h6-12,17-19,37H,1,13-16H2,2-5H3,(H,31,38)(H,30,32,33)
InChIKeyCIHHVWQFUJGINB-UHFFFAOYSA-N
MW529.65 g/mol
LogP3.97
Rot. Bonds12

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118912891) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID118912891
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCO)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H35N7O3/c1-6-28(38)31-23-17-24(27(39-5)18-26(23)35(4)14-13-34(2)3)33-29-30-12-11-22(32-29)21-19-36(15-16-37)25-10-8-7-9-20(21)25/h6-12,17-19,37H,1,13-16H2,2-5H3,(H,31,38)(H,30,32,33)
InChIKeyCIHHVWQFUJGINB-UHFFFAOYSA-N
XLogP3.97
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide 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 N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 118912891) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCO)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is CIHHVWQFUJGINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-6-28(38)31-23-17-24(27(39-5)18-26(23)35(4)14-13-34(2)3)33-29-30-12-11-22(32-29)21-19-36(15-16-37)25-10-8-7-9-20(21)25/h6-12,17-19,37H,1,13-16H2,2-5H3,(H,31,38)(H,30,32,33).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 529.65 g/mol, XLogP of 3.97, 12 rotatable bonds, 3 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-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118912891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).