N-[3-[[5-cyano-4-[1-methyl-6-(2-pyrrolidin-1-ylethoxy)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C30H31N7O3 — CID 118607824

IUPACN-[3-[[5-cyano-4-[1-methyl-6-(2-pyrrolidin-1-ylethoxy)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2ncc(C#N)c(-c3cn(C)c4cc(OCCN5CCCC5)ccc34)n2)c1
InChIInChI=1S/C30H31N7O3/c1-4-28(38)33-21-7-10-27(39-3)25(15-21)34-30-32-18-20(17-31)29(35-30)24-19-36(2)26-16-22(8-9-23(24)26)40-14-13-37-11-5-6-12-37/h4,7-10,15-16,18-19H,1,5-6,11-14H2,2-3H3,(H,33,38)(H,32,34,35)
InChIKeyUGIZXCXBUCWMTJ-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.86
Rot. Bonds10

About N-[3-[[5-cyano-4-[1-methyl-6-(2-pyrrolidin-1-ylethoxy)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[3-[[5-cyano-4-[1-methyl-6-(2-pyrrolidin-1-ylethoxy)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118607824) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[3-[[5-cyano-4-[1-methyl-6-(2-pyrrolidin-1-ylethoxy)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-cyano-4-[1-methyl-6-(2-pyrrolidin-1-ylethoxy)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID118607824
Molecular FormulaC30H31N7O3
Molecular Weight537.62 g/mol
Exact Mass537.25
IUPAC NameN-[3-[[5-cyano-4-[1-methyl-6-(2-pyrrolidin-1-ylethoxy)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2ncc(C#N)c(-c3cn(C)c4cc(OCCN5CCCC5)ccc34)n2)c1
InChIInChI=1S/C30H31N7O3/c1-4-28(38)33-21-7-10-27(39-3)25(15-21)34-30-32-18-20(17-31)29(35-30)24-19-36(2)26-16-22(8-9-23(24)26)40-14-13-37-11-5-6-12-37/h4,7-10,15-16,18-19H,1,5-6,11-14H2,2-3H3,(H,33,38)(H,32,34,35)
InChIKeyUGIZXCXBUCWMTJ-UHFFFAOYSA-N
XLogP4.86
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.86
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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N-(5-{[5-Cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{2-dimethylaminoethyl-methylamino}-4-methoxyphenyl)prop-2-enamide
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N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide
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N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
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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
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 121280078
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 121280285

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyano-4-[1-methyl-6-(2-pyrrolidin-1-ylethoxy)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-cyano-4-[1-methyl-6-(2-pyrrolidin-1-ylethoxy)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 118607824) is N-[3-[[5-cyano-4-[1-methyl-6-(2-pyrrolidin-1-ylethoxy)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-cyano-4-[1-methyl-6-(2-pyrrolidin-1-ylethoxy)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-cyano-4-[1-methyl-6-(2-pyrrolidin-1-ylethoxy)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2ncc(C#N)c(-c3cn(C)c4cc(OCCN5CCCC5)ccc34)n2)c1.
What is the InChIKey of N-[3-[[5-cyano-4-[1-methyl-6-(2-pyrrolidin-1-ylethoxy)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is UGIZXCXBUCWMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-4-28(38)33-21-7-10-27(39-3)25(15-21)34-30-32-18-20(17-31)29(35-30)24-19-36(2)26-16-22(8-9-23(24)26)40-14-13-37-11-5-6-12-37/h4,7-10,15-16,18-19H,1,5-6,11-14H2,2-3H3,(H,33,38)(H,32,34,35).
What are the key properties of N-[3-[[5-cyano-4-[1-methyl-6-(2-pyrrolidin-1-ylethoxy)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[3-[[5-cyano-4-[1-methyl-6-(2-pyrrolidin-1-ylethoxy)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 537.62 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyano-4-[1-methyl-6-(2-pyrrolidin-1-ylethoxy)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118607824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).