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

C19H17ClN8O — CID 171725524

IUPACN-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2cnnn2C)ncc1Cl
InChIInChI=1S/C19H17ClN8O/c1-4-17(29)23-12-5-6-15-13(7-12)11(2)10-28(15)18-14(20)8-21-19(25-18)24-16-9-22-26-27(16)3/h4-10H,1H2,2-3H3,(H,23,29)(H,21,24,25)
InChIKeyUACROSCBJPUZGZ-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.38
Rot. Bonds5

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

N-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide (PubChem CID 171725524) has the molecular formula C19H17ClN8O and a molecular weight of 408.85 g/mol. Its IUPAC name is N-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
PubChem CID171725524
Molecular FormulaC19H17ClN8O
Molecular Weight408.85 g/mol
Exact Mass408.12
IUPAC NameN-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2cnnn2C)ncc1Cl
InChIInChI=1S/C19H17ClN8O/c1-4-17(29)23-12-5-6-15-13(7-12)11(2)10-28(15)18-14(20)8-21-19(25-18)24-16-9-22-26-27(16)3/h4-10H,1H2,2-3H3,(H,23,29)(H,21,24,25)
InChIKeyUACROSCBJPUZGZ-UHFFFAOYSA-N
XLogP3.38
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911770
N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 156804778
N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911779
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-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-[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
[2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
CID 71470478
N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
CID 164911818
(E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide
CID 171725495

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
The IUPAC name of N-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide (CID 171725524) is N-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
The canonical SMILES for N-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2cnnn2C)ncc1Cl.
What is the InChIKey of N-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
The InChIKey is UACROSCBJPUZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN8O/c1-4-17(29)23-12-5-6-15-13(7-12)11(2)10-28(15)18-14(20)8-21-19(25-18)24-16-9-22-26-27(16)3/h4-10H,1H2,2-3H3,(H,23,29)(H,21,24,25).
What are the key properties of N-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
N-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide has a molecular weight of 408.85 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide is sourced from PubChem (CID 171725524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).