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

C27H28N6O3 — CID 46938400

IUPAC4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)N[C@@H](CO)c3ccccc3)c(C)c12
InChIInChI=1S/C27H28N6O3/c1-16-8-9-19(26(35)30-20-10-11-20)12-22(16)31-25-24-17(2)21(13-33(24)29-15-28-25)27(36)32-23(14-34)18-6-4-3-5-7-18/h3-9,12-13,15,20,23,34H,10-11,14H2,1-2H3,(H,30,35)(H,32,36)(H,28,29,31)/t23-/m0/s1
InChIKeyACYPRGZIUUJCHM-QHCPKHFHSA-N
MW484.56 g/mol
LogP3.45
Rot. Bonds8

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

4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 46938400) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID46938400
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)N[C@@H](CO)c3ccccc3)c(C)c12
InChIInChI=1S/C27H28N6O3/c1-16-8-9-19(26(35)30-20-10-11-20)12-22(16)31-25-24-17(2)21(13-33(24)29-15-28-25)27(36)32-23(14-34)18-6-4-3-5-7-18/h3-9,12-13,15,20,23,34H,10-11,14H2,1-2H3,(H,30,35)(H,32,36)(H,28,29,31)/t23-/m0/s1
InChIKeyACYPRGZIUUJCHM-QHCPKHFHSA-N
XLogP3.45
TPSA120.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 46938400) is 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)N[C@@H](CO)c3ccccc3)c(C)c12.
What is the InChIKey of 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is ACYPRGZIUUJCHM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-16-8-9-19(26(35)30-20-10-11-20)12-22(16)31-25-24-17(2)21(13-33(24)29-15-28-25)27(36)32-23(14-34)18-6-4-3-5-7-18/h3-9,12-13,15,20,23,34H,10-11,14H2,1-2H3,(H,30,35)(H,32,36)(H,28,29,31)/t23-/m0/s1.
What are the key properties of 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.45, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 46938400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).