methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate

C28H26N8O3 — CID 69380497

IUPACmethyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate
SMILESCNc1nccc(-c2cc3cc(C(=O)NC(CNc4nccc(-c5ccccc5)n4)C(=O)OC)ccc3[nH]2)n1
InChIInChI=1S/C28H26N8O3/c1-29-27-30-13-11-22(36-27)23-15-19-14-18(8-9-20(19)33-23)25(37)34-24(26(38)39-2)16-32-28-31-12-10-21(35-28)17-6-4-3-5-7-17/h3-15,24,33H,16H2,1-2H3,(H,34,37)(H,29,30,36)(H,31,32,35)
InChIKeyPCTMOOUEMCLRNB-UHFFFAOYSA-N
MW522.57 g/mol
LogP3.51
Rot. Bonds9

About methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate

methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate (PubChem CID 69380497) has the molecular formula C28H26N8O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate
PubChem CID69380497
Molecular FormulaC28H26N8O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Namemethyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate
SMILESCNc1nccc(-c2cc3cc(C(=O)NC(CNc4nccc(-c5ccccc5)n4)C(=O)OC)ccc3[nH]2)n1
InChIInChI=1S/C28H26N8O3/c1-29-27-30-13-11-22(36-27)23-15-19-14-18(8-9-20(19)33-23)25(37)34-24(26(38)39-2)16-32-28-31-12-10-21(35-28)17-6-4-3-5-7-17/h3-15,24,33H,16H2,1-2H3,(H,34,37)(H,29,30,36)(H,31,32,35)
InChIKeyPCTMOOUEMCLRNB-UHFFFAOYSA-N
XLogP3.51
TPSA146.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate with MolForge

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Related Compounds

sodium;hydride;2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxylic acid
CID 173149999
2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid
CID 68948081
[2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate
CID 91360305
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid
CID 139505989
N-(1-amino-1-oxo-3-phenylsulfanylpropan-2-yl)-2-pyridin-4-yl-1H-indole-5-carboxamide
CID 69307077
[2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate
CID 90742374
methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 160722497
methyl 2-[[6-[(1-methoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]-3-sulfanylpropanoate
CID 58452015
4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide
CID 58587735
4-[2-[(2,6-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzamide
CID 22142652
1-(2-phenyl-1H-indol-5-yl)ethanone
CID 44542857
4-tert-butyl-N-[5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide
CID 11717788

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate?
The IUPAC name of methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate (CID 69380497) is methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate?
The canonical SMILES for methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate is CNc1nccc(-c2cc3cc(C(=O)NC(CNc4nccc(-c5ccccc5)n4)C(=O)OC)ccc3[nH]2)n1.
What is the InChIKey of methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate?
The InChIKey is PCTMOOUEMCLRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O3/c1-29-27-30-13-11-22(36-27)23-15-19-14-18(8-9-20(19)33-23)25(37)34-24(26(38)39-2)16-32-28-31-12-10-21(35-28)17-6-4-3-5-7-17/h3-15,24,33H,16H2,1-2H3,(H,34,37)(H,29,30,36)(H,31,32,35).
What are the key properties of methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate?
methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate has a molecular weight of 522.57 g/mol, XLogP of 3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate is sourced from PubChem (CID 69380497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).