4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid

C28H27N7O4 — CID 118433852

IUPAC4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(CNc2ncnc(NC(C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C28H27N7O4/c1-17-13-14-34-23(17)27(36)35(20-7-5-4-6-8-20)26(33-34)18(2)32-25-22(28(37)38)24(30-16-31-25)29-15-19-9-11-21(39-3)12-10-19/h4-14,16,18H,15H2,1-3H3,(H,37,38)(H2,29,30,31,32)
InChIKeyNKXRGVRMTGMCQE-UHFFFAOYSA-N
MW525.57 g/mol
LogP4.08
Rot. Bonds9

About 4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid

4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid (PubChem CID 118433852) has the molecular formula C28H27N7O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid
PubChem CID118433852
Molecular FormulaC28H27N7O4
Molecular Weight525.57 g/mol
Exact Mass525.21
IUPAC Name4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(CNc2ncnc(NC(C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C28H27N7O4/c1-17-13-14-34-23(17)27(36)35(20-7-5-4-6-8-20)26(33-34)18(2)32-25-22(28(37)38)24(30-16-31-25)29-15-19-9-11-21(39-3)12-10-19/h4-14,16,18H,15H2,1-3H3,(H,37,38)(H2,29,30,31,32)
InChIKeyNKXRGVRMTGMCQE-UHFFFAOYSA-N
XLogP4.08
TPSA135.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid (CID 118433852) is 4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid is COc1ccc(CNc2ncnc(NC(C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c2C(=O)O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid?
The InChIKey is NKXRGVRMTGMCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O4/c1-17-13-14-34-23(17)27(36)35(20-7-5-4-6-8-20)26(33-34)18(2)32-25-22(28(37)38)24(30-16-31-25)29-15-19-9-11-21(39-3)12-10-19/h4-14,16,18H,15H2,1-3H3,(H,37,38)(H2,29,30,31,32).
What are the key properties of 4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid?
4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid has a molecular weight of 525.57 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118433852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).