N-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]prop-2-enamide

C29H33ClFN7O2 — CID 135369136

IUPACN-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(F)c(Cl)cc43)n2)c(OCCC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H33ClFN7O2/c1-6-14-40-26-18-25(37(5)13-12-36(3)4)22(33-28(39)7-2)17-23(26)34-29-32-10-8-27(35-29)38-11-9-19-15-21(31)20(30)16-24(19)38/h7-11,15-18H,2,6,12-14H2,1,3-5H3,(H,33,39)(H,32,34,35)
InChIKeyZPVHYMRNEUIDGS-UHFFFAOYSA-N
MW566.08 g/mol
LogP5.87
Rot. Bonds12

About N-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]prop-2-enamide

N-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]prop-2-enamide (PubChem CID 135369136) has the molecular formula C29H33ClFN7O2 and a molecular weight of 566.08 g/mol. Its IUPAC name is N-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]prop-2-enamide
PubChem CID135369136
Molecular FormulaC29H33ClFN7O2
Molecular Weight566.08 g/mol
Exact Mass565.24
IUPAC NameN-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(F)c(Cl)cc43)n2)c(OCCC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H33ClFN7O2/c1-6-14-40-26-18-25(37(5)13-12-36(3)4)22(33-28(39)7-2)17-23(26)34-29-32-10-8-27(35-29)38-11-9-19-15-21(31)20(30)16-24(19)38/h7-11,15-18H,2,6,12-14H2,1,3-5H3,(H,33,39)(H,32,34,35)
InChIKeyZPVHYMRNEUIDGS-UHFFFAOYSA-N
XLogP5.87
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.08
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]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-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]prop-2-enamide (CID 135369136) is N-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(F)c(Cl)cc43)n2)c(OCCC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]prop-2-enamide?
The InChIKey is ZPVHYMRNEUIDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7O2/c1-6-14-40-26-18-25(37(5)13-12-36(3)4)22(33-28(39)7-2)17-23(26)34-29-32-10-8-27(35-29)38-11-9-19-15-21(31)20(30)16-24(19)38/h7-11,15-18H,2,6,12-14H2,1,3-5H3,(H,33,39)(H,32,34,35).
What are the key properties of N-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]prop-2-enamide?
N-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]prop-2-enamide has a molecular weight of 566.08 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(6-chloro-5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-propoxyphenyl]prop-2-enamide is sourced from PubChem (CID 135369136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).