N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C23H28N6O2 — CID 10251577

IUPACN-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCCCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIInChI=1S/C23H28N6O2/c1-4-5-10-24-23(31)18-12-29-20(15(18)3)21(25-13-26-29)28-19-11-16(7-6-14(19)2)22(30)27-17-8-9-17/h6-7,11-13,17H,4-5,8-10H2,1-3H3,(H,24,31)(H,27,30)(H,25,26,28)
InChIKeyYMWUBSCBTSNNCS-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.51
Rot. Bonds8

About N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 10251577) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID10251577
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC NameN-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCCCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIInChI=1S/C23H28N6O2/c1-4-5-10-24-23(31)18-12-29-20(15(18)3)21(25-13-26-29)28-19-11-16(7-6-14(19)2)22(30)27-17-8-9-17/h6-7,11-13,17H,4-5,8-10H2,1-3H3,(H,24,31)(H,27,30)(H,25,26,28)
InChIKeyYMWUBSCBTSNNCS-UHFFFAOYSA-N
XLogP3.51
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 10251577) is N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CCCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C.
What is the InChIKey of N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is YMWUBSCBTSNNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-4-5-10-24-23(31)18-12-29-20(15(18)3)21(25-13-26-29)28-19-11-16(7-6-14(19)2)22(30)27-17-8-9-17/h6-7,11-13,17H,4-5,8-10H2,1-3H3,(H,24,31)(H,27,30)(H,25,26,28).
What are the key properties of N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 10251577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).