methyl 3-(4-fluoro-N-(5-methylpyrimidin-2-yl)anilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate

C29H27FN8O3 — CID 58981190

IUPACmethyl 3-(4-fluoro-N-(5-methylpyrimidin-2-yl)anilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate
SMILESCNc1nccc(-c2cc3cc(C(=O)NC(CN(c4ccc(F)cc4)c4ncc(C)cn4)C(=O)OC)ccc3[nH]2)n1
InChIInChI=1S/C29H27FN8O3/c1-17-14-33-29(34-15-17)38(21-7-5-20(30)6-8-21)16-25(27(40)41-3)36-26(39)18-4-9-22-19(12-18)13-24(35-22)23-10-11-32-28(31-2)37-23/h4-15,25,35H,16H2,1-3H3,(H,36,39)(H,31,32,37)
InChIKeyKKCLWIOSJDXJHP-UHFFFAOYSA-N
MW554.59 g/mol
LogP4.01
Rot. Bonds9

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

methyl 3-(4-fluoro-N-(5-methylpyrimidin-2-yl)anilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate (PubChem CID 58981190) has the molecular formula C29H27FN8O3 and a molecular weight of 554.59 g/mol. Its IUPAC name is methyl 3-(4-fluoro-N-(5-methylpyrimidin-2-yl)anilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluoro-N-(5-methylpyrimidin-2-yl)anilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate
PubChem CID58981190
Molecular FormulaC29H27FN8O3
Molecular Weight554.59 g/mol
Exact Mass554.22
IUPAC Namemethyl 3-(4-fluoro-N-(5-methylpyrimidin-2-yl)anilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate
SMILESCNc1nccc(-c2cc3cc(C(=O)NC(CN(c4ccc(F)cc4)c4ncc(C)cn4)C(=O)OC)ccc3[nH]2)n1
InChIInChI=1S/C29H27FN8O3/c1-17-14-33-29(34-15-17)38(21-7-5-20(30)6-8-21)16-25(27(40)41-3)36-26(39)18-4-9-22-19(12-18)13-24(35-22)23-10-11-32-28(31-2)37-23/h4-15,25,35H,16H2,1-3H3,(H,36,39)(H,31,32,37)
InChIKeyKKCLWIOSJDXJHP-UHFFFAOYSA-N
XLogP4.01
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluoro-N-(5-methylpyrimidin-2-yl)anilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-(4-fluoro-N-(5-methylpyrimidin-2-yl)anilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate (CID 58981190) is methyl 3-(4-fluoro-N-(5-methylpyrimidin-2-yl)anilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-fluoro-N-(5-methylpyrimidin-2-yl)anilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-fluoro-N-(5-methylpyrimidin-2-yl)anilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate is CNc1nccc(-c2cc3cc(C(=O)NC(CN(c4ccc(F)cc4)c4ncc(C)cn4)C(=O)OC)ccc3[nH]2)n1.
What is the InChIKey of methyl 3-(4-fluoro-N-(5-methylpyrimidin-2-yl)anilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate?
The InChIKey is KKCLWIOSJDXJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O3/c1-17-14-33-29(34-15-17)38(21-7-5-20(30)6-8-21)16-25(27(40)41-3)36-26(39)18-4-9-22-19(12-18)13-24(35-22)23-10-11-32-28(31-2)37-23/h4-15,25,35H,16H2,1-3H3,(H,36,39)(H,31,32,37).
What are the key properties of methyl 3-(4-fluoro-N-(5-methylpyrimidin-2-yl)anilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate?
methyl 3-(4-fluoro-N-(5-methylpyrimidin-2-yl)anilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate has a molecular weight of 554.59 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluoro-N-(5-methylpyrimidin-2-yl)anilino)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 58981190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).