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

C22H18ClFN6O — CID 156804690

IUPACN-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2ccc(N)c(F)c2)ncc1Cl
InChIInChI=1S/C22H18ClFN6O/c1-3-20(31)27-13-5-7-19-15(8-13)12(2)11-30(19)21-16(23)10-26-22(29-21)28-14-4-6-18(25)17(24)9-14/h3-11H,1,25H2,2H3,(H,27,31)(H,26,28,29)
InChIKeyOFWWGVYMADWWOJ-UHFFFAOYSA-N
MW436.88 g/mol
LogP4.97
Rot. Bonds5

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

N-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide (PubChem CID 156804690) has the molecular formula C22H18ClFN6O and a molecular weight of 436.88 g/mol. Its IUPAC name is N-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
PubChem CID156804690
Molecular FormulaC22H18ClFN6O
Molecular Weight436.88 g/mol
Exact Mass436.12
IUPAC NameN-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2ccc(N)c(F)c2)ncc1Cl
InChIInChI=1S/C22H18ClFN6O/c1-3-20(31)27-13-5-7-19-15(8-13)12(2)11-30(19)21-16(23)10-26-22(29-21)28-14-4-6-18(25)17(24)9-14/h3-11H,1,25H2,2H3,(H,27,31)(H,26,28,29)
InChIKeyOFWWGVYMADWWOJ-UHFFFAOYSA-N
XLogP4.97
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 171725524
N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 156804778
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-[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-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911694
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-[[5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 171725472
N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
CID 171725392
N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
CID 164911786
N-(4-amino-3-methylphenyl)prop-2-enamide
CID 90104581
N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[(3-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281532
N-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide
CID 122475566

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
The IUPAC name of N-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide (CID 156804690) is N-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
The canonical SMILES for N-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2ccc(N)c(F)c2)ncc1Cl.
What is the InChIKey of N-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
The InChIKey is OFWWGVYMADWWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O/c1-3-20(31)27-13-5-7-19-15(8-13)12(2)11-30(19)21-16(23)10-26-22(29-21)28-14-4-6-18(25)17(24)9-14/h3-11H,1,25H2,2H3,(H,27,31)(H,26,28,29).
What are the key properties of N-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
N-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide has a molecular weight of 436.88 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide is sourced from PubChem (CID 156804690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).