N-[(2S)-butan-2-yl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C21H26N6O3 — CID 10223280

IUPACN-[(2S)-butan-2-yl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCC[C@H](C)NC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
InChIInChI=1S/C21H26N6O3/c1-6-13(3)24-21(29)16-10-27-18(14(16)4)19(22-11-23-27)25-17-9-15(8-7-12(17)2)20(28)26-30-5/h7-11,13H,6H2,1-5H3,(H,24,29)(H,26,28)(H,22,23,25)/t13-/m0/s1
InChIKeyHATGDZDIISRABJ-ZDUSSCGKSA-N
MW410.48 g/mol
LogP2.91
Rot. Bonds7

About N-[(2S)-butan-2-yl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

N-[(2S)-butan-2-yl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 10223280) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID10223280
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC NameN-[(2S)-butan-2-yl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCC[C@H](C)NC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
InChIInChI=1S/C21H26N6O3/c1-6-13(3)24-21(29)16-10-27-18(14(16)4)19(22-11-23-27)25-17-9-15(8-7-12(17)2)20(28)26-30-5/h7-11,13H,6H2,1-5H3,(H,24,29)(H,26,28)(H,22,23,25)/t13-/m0/s1
InChIKeyHATGDZDIISRABJ-ZDUSSCGKSA-N
XLogP2.91
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 10223280) is N-[(2S)-butan-2-yl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CC[C@H](C)NC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is HATGDZDIISRABJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-6-13(3)24-21(29)16-10-27-18(14(16)4)19(22-11-23-27)25-17-9-15(8-7-12(17)2)20(28)26-30-5/h7-11,13H,6H2,1-5H3,(H,24,29)(H,26,28)(H,22,23,25)/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
N-[(2S)-butan-2-yl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 10223280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).