[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid

C28H34N6O6 — CID 71166138

IUPAC[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid
SMILESCCCN(C(=O)O)C(=O)c1cn2ncn(C(=O)OC(C)(C)C)/c(=N/c3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIInChI=1S/C28H34N6O6/c1-7-12-32(26(37)38)25(36)20-14-34-22(17(20)3)23(33(15-29-34)27(39)40-28(4,5)6)31-21-13-18(9-8-16(21)2)24(35)30-19-10-11-19/h8-9,13-15,19H,7,10-12H2,1-6H3,(H,30,35)(H,37,38)/b31-23+
InChIKeyADCLUUMWXCSVQT-UQRQXUALSA-N
MW550.62 g/mol
LogP4.19
Rot. Bonds6

About [4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid

[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid (PubChem CID 71166138) has the molecular formula C28H34N6O6 and a molecular weight of 550.62 g/mol. Its IUPAC name is [4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid.

Molecular Properties

Compound Name[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid
PubChem CID71166138
Molecular FormulaC28H34N6O6
Molecular Weight550.62 g/mol
Exact Mass550.25
IUPAC Name[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid
SMILESCCCN(C(=O)O)C(=O)c1cn2ncn(C(=O)OC(C)(C)C)/c(=N/c3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIInChI=1S/C28H34N6O6/c1-7-12-32(26(37)38)25(36)20-14-34-22(17(20)3)23(33(15-29-34)27(39)40-28(4,5)6)31-21-13-18(9-8-16(21)2)24(35)30-19-10-11-19/h8-9,13-15,19H,7,10-12H2,1-6H3,(H,30,35)(H,37,38)/b31-23+
InChIKeyADCLUUMWXCSVQT-UQRQXUALSA-N
XLogP4.19
TPSA147.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid
CID 71166261
[[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate
CID 89162704
N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10251577
4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10002351
N-[(2S)-butan-2-yl]-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10477230
4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methyl-N-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10002229
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
N-cyclopropyl-4-methyl-3-[(5-methyl-6-prop-2-ynoylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]benzamide
CID 58780486
[[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate
CID 136606840
[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate
CID 89162746
4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid
CID 89173661
[[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate
CID 89173656

Frequently Asked Questions

What is the IUPAC name of [4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid?
The IUPAC name of [4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid (CID 71166138) is [4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid.
What is the SMILES notation for [4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid?
The canonical SMILES for [4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid is CCCN(C(=O)O)C(=O)c1cn2ncn(C(=O)OC(C)(C)C)/c(=N/c3cc(C(=O)NC4CC4)ccc3C)c2c1C.
What is the InChIKey of [4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid?
The InChIKey is ADCLUUMWXCSVQT-UQRQXUALSA-N. The full InChI is InChI=1S/C28H34N6O6/c1-7-12-32(26(37)38)25(36)20-14-34-22(17(20)3)23(33(15-29-34)27(39)40-28(4,5)6)31-21-13-18(9-8-16(21)2)24(35)30-19-10-11-19/h8-9,13-15,19H,7,10-12H2,1-6H3,(H,30,35)(H,37,38)/b31-23+.
What are the key properties of [4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid?
[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid has a molecular weight of 550.62 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imino-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamic acid is sourced from PubChem (CID 71166138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).