4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C26H34N8O2 — CID 58780467

IUPAC4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCNC(=O)c1c(C)c2c(Nc3cc(C(=O)NC4CC4)ccc3C)ncnn2c1CN1CCN(C)CC1
InChIInChI=1S/C26H34N8O2/c1-16-5-6-18(25(35)30-19-7-8-19)13-20(16)31-24-23-17(2)22(26(36)27-3)21(34(23)29-15-28-24)14-33-11-9-32(4)10-12-33/h5-6,13,15,19H,7-12,14H2,1-4H3,(H,27,36)(H,30,35)(H,28,29,31)
InChIKeyOWGDQDLZWHPCOD-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.09
Rot. Bonds7

About 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 58780467) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID58780467
Molecular FormulaC26H34N8O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC Name4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCNC(=O)c1c(C)c2c(Nc3cc(C(=O)NC4CC4)ccc3C)ncnn2c1CN1CCN(C)CC1
InChIInChI=1S/C26H34N8O2/c1-16-5-6-18(25(35)30-19-7-8-19)13-20(16)31-24-23-17(2)22(26(36)27-3)21(34(23)29-15-28-24)14-33-11-9-32(4)10-12-33/h5-6,13,15,19H,7-12,14H2,1-4H3,(H,27,36)(H,30,35)(H,28,29,31)
InChIKeyOWGDQDLZWHPCOD-UHFFFAOYSA-N
XLogP2.09
TPSA106.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 58780467) is 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CNC(=O)c1c(C)c2c(Nc3cc(C(=O)NC4CC4)ccc3C)ncnn2c1CN1CCN(C)CC1.
What is the InChIKey of 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is OWGDQDLZWHPCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O2/c1-16-5-6-18(25(35)30-19-7-8-19)13-20(16)31-24-23-17(2)22(26(36)27-3)21(34(23)29-15-28-24)14-33-11-9-32(4)10-12-33/h5-6,13,15,19H,7-12,14H2,1-4H3,(H,27,36)(H,30,35)(H,28,29,31).
What are the key properties of 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N,5-dimethyl-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 58780467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).