N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]prop-2-enamide

C28H30N6O3 — CID 162657589

IUPACN-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCO
InChIInChI=1S/C28H30N6O3/c1-4-27(36)30-22-15-23(26(37-3)16-25(22)33(2)13-14-35)32-28-29-12-11-21(31-28)20-17-34(18-9-10-18)24-8-6-5-7-19(20)24/h4-8,11-12,15-18,35H,1,9-10,13-14H2,2-3H3,(H,30,36)(H,29,31,32)
InChIKeyNVIANGIZQGETDB-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.74
Rot. Bonds10

About N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 162657589) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID162657589
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC NameN-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCO
InChIInChI=1S/C28H30N6O3/c1-4-27(36)30-22-15-23(26(37-3)16-25(22)33(2)13-14-35)32-28-29-12-11-21(31-28)20-17-34(18-9-10-18)24-8-6-5-7-19(20)24/h4-8,11-12,15-18,35H,1,9-10,13-14H2,2-3H3,(H,30,36)(H,29,31,32)
InChIKeyNVIANGIZQGETDB-UHFFFAOYSA-N
XLogP4.74
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)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

Related Compounds

Osimertinib
CID 71496458
Lazertinib
CID 121269225
Mobocertinib
CID 118607832
Aumolertinib
CID 121280087
Osimertinib Mesylate
CID 78357807
AZ-5104
CID 71496460
AZ191
CID 72716071
Dosimertinib free base
CID 162623670
N-(5-{[5-Cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{2-dimethylaminoethyl-methylamino}-4-methoxyphenyl)prop-2-enamide
CID 86677270
N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide
CID 86677276
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
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 121280058

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]prop-2-enamide (CID 162657589) is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCO.
What is the InChIKey of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is NVIANGIZQGETDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-4-27(36)30-22-15-23(26(37-3)16-25(22)33(2)13-14-35)32-28-29-12-11-21(31-28)20-17-34(18-9-10-18)24-8-6-5-7-19(20)24/h4-8,11-12,15-18,35H,1,9-10,13-14H2,2-3H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 498.59 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 162657589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).