4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

C24H31N7O4 — CID 71225274

IUPAC4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NC3CCC(NC(=O)CC(C)(C)O)CC3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C24H31N7O4/c1-24(2,34)12-19(32)29-15-4-6-16(7-5-15)30-23(33)17-11-18(14-8-9-26-20(10-14)35-3)31-21(17)22(25)27-13-28-31/h8-11,13,15-16,34H,4-7,12H2,1-3H3,(H,29,32)(H,30,33)(H2,25,27,28)
InChIKeyRSUKGEFPNMGBOB-UHFFFAOYSA-N
MW481.56 g/mol
LogP1.70
Rot. Bonds7

About 4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 71225274) has the molecular formula C24H31N7O4 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID71225274
Molecular FormulaC24H31N7O4
Molecular Weight481.56 g/mol
Exact Mass481.24
IUPAC Name4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NC3CCC(NC(=O)CC(C)(C)O)CC3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C24H31N7O4/c1-24(2,34)12-19(32)29-15-4-6-16(7-5-15)30-23(33)17-11-18(14-8-9-26-20(10-14)35-3)31-21(17)22(25)27-13-28-31/h8-11,13,15-16,34H,4-7,12H2,1-3H3,(H,29,32)(H,30,33)(H2,25,27,28)
InChIKeyRSUKGEFPNMGBOB-UHFFFAOYSA-N
XLogP1.70
TPSA156.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 71225274) is 4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is COc1cc(-c2cc(C(=O)NC3CCC(NC(=O)CC(C)(C)O)CC3)c3c(N)ncnn23)ccn1.
What is the InChIKey of 4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is RSUKGEFPNMGBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O4/c1-24(2,34)12-19(32)29-15-4-6-16(7-5-15)30-23(33)17-11-18(14-8-9-26-20(10-14)35-3)31-21(17)22(25)27-13-28-31/h8-11,13,15-16,34H,4-7,12H2,1-3H3,(H,29,32)(H,30,33)(H2,25,27,28).
What are the key properties of 4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[(3-hydroxy-3-methylbutanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 71225274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).