N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide

C21H20ClN7O — CID 164911786

IUPACN-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(-c3nc(Nc4cc(C)nn4C)ncc3Cl)cn(C)c2c1
InChIInChI=1S/C21H20ClN7O/c1-5-19(30)24-13-6-7-14-15(11-28(3)17(14)9-13)20-16(22)10-23-21(26-20)25-18-8-12(2)27-29(18)4/h5-11H,1H2,2-4H3,(H,24,30)(H,23,25,26)
InChIKeyMLEUANXHPBGMIL-UHFFFAOYSA-N
MW421.89 g/mol
LogP4.20
Rot. Bonds5

About N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide

N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide (PubChem CID 164911786) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
PubChem CID164911786
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC NameN-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(-c3nc(Nc4cc(C)nn4C)ncc3Cl)cn(C)c2c1
InChIInChI=1S/C21H20ClN7O/c1-5-19(30)24-13-6-7-14-15(11-28(3)17(14)9-13)20-16(22)10-23-21(26-20)25-18-8-12(2)27-29(18)4/h5-11H,1H2,2-4H3,(H,24,30)(H,23,25,26)
InChIKeyMLEUANXHPBGMIL-UHFFFAOYSA-N
XLogP4.20
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
CID 164911621
N-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 171725524
N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
CID 164911607
N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene
CID 145022864
N-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 156804690
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-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 156804778
N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 140887186
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-(3-bromo-1-methylindazol-6-yl)prop-2-enamide
CID 166431642
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911779

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide?
The IUPAC name of N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide (CID 164911786) is N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide?
The canonical SMILES for N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(-c3nc(Nc4cc(C)nn4C)ncc3Cl)cn(C)c2c1.
What is the InChIKey of N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide?
The InChIKey is MLEUANXHPBGMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O/c1-5-19(30)24-13-6-7-14-15(11-28(3)17(14)9-13)20-16(22)10-23-21(26-20)25-18-8-12(2)27-29(18)4/h5-11H,1H2,2-4H3,(H,24,30)(H,23,25,26).
What are the key properties of N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide?
N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide has a molecular weight of 421.89 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide is sourced from PubChem (CID 164911786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).