N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide

C24H23ClN6O2 — CID 156804778

IUPACN-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2ccc(N)cc2OCC)ncc1Cl
InChIInChI=1S/C24H23ClN6O2/c1-4-22(32)28-16-7-9-20-17(11-16)14(3)13-31(20)23-18(25)12-27-24(30-23)29-19-8-6-15(26)10-21(19)33-5-2/h4,6-13H,1,5,26H2,2-3H3,(H,28,32)(H,27,29,30)
InChIKeyYXRGVIZTJMGFRZ-UHFFFAOYSA-N
MW462.94 g/mol
LogP5.23
Rot. Bonds7

About N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide

N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide (PubChem CID 156804778) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
PubChem CID156804778
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC NameN-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2ccc(N)cc2OCC)ncc1Cl
InChIInChI=1S/C24H23ClN6O2/c1-4-22(32)28-16-7-9-20-17(11-16)14(3)13-31(20)23-18(25)12-27-24(30-23)29-19-8-6-15(26)10-21(19)33-5-2/h4,6-13H,1,5,26H2,2-3H3,(H,28,32)(H,27,29,30)
InChIKeyYXRGVIZTJMGFRZ-UHFFFAOYSA-N
XLogP5.23
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 156804690
N-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 171725524
N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
CID 164911818
N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911770
N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911779
N-[1-[5-fluoro-2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911694
N-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911826
N-[1-[5-fluoro-2-[[5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 171725472
2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride
CID 160606190
N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
CID 164911786
N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
CID 171725392
N-(3,4-diethoxyphenyl)prop-2-enamide
CID 43616319

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
The IUPAC name of N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide (CID 156804778) is N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
The canonical SMILES for N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2ccc(N)cc2OCC)ncc1Cl.
What is the InChIKey of N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
The InChIKey is YXRGVIZTJMGFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c1-4-22(32)28-16-7-9-20-17(11-16)14(3)13-31(20)23-18(25)12-27-24(30-23)29-19-8-6-15(26)10-21(19)33-5-2/h4,6-13H,1,5,26H2,2-3H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide has a molecular weight of 462.94 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide is sourced from PubChem (CID 156804778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).