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

C28H38N8O3 — CID 71225007

IUPAC4-amino-N-[4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NC3CCC(NC(=O)C(C)(C)CN4CCCC4)CC3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C28H38N8O3/c1-28(2,16-35-12-4-5-13-35)27(38)34-20-8-6-19(7-9-20)33-26(37)21-15-22(18-10-11-30-23(14-18)39-3)36-24(21)25(29)31-17-32-36/h10-11,14-15,17,19-20H,4-9,12-13,16H2,1-3H3,(H,33,37)(H,34,38)(H2,29,31,32)
InChIKeyGPNOZZOJBSSCEF-UHFFFAOYSA-N
MW534.67 g/mol
LogP2.66
Rot. Bonds8

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

4-amino-N-[4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 71225007) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is 4-amino-N-[4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID71225007
Molecular FormulaC28H38N8O3
Molecular Weight534.67 g/mol
Exact Mass534.31
IUPAC Name4-amino-N-[4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NC3CCC(NC(=O)C(C)(C)CN4CCCC4)CC3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C28H38N8O3/c1-28(2,16-35-12-4-5-13-35)27(38)34-20-8-6-19(7-9-20)33-26(37)21-15-22(18-10-11-30-23(14-18)39-3)36-24(21)25(29)31-17-32-36/h10-11,14-15,17,19-20H,4-9,12-13,16H2,1-3H3,(H,33,37)(H,34,38)(H2,29,31,32)
InChIKeyGPNOZZOJBSSCEF-UHFFFAOYSA-N
XLogP2.66
TPSA139.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-amino-N-[4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropanoyl)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-[(2,2-dimethyl-3-pyrrolidin-1-ylpropanoyl)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-[(2,2-dimethyl-3-pyrrolidin-1-ylpropanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 71225007) is 4-amino-N-[4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropanoyl)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-[(2,2-dimethyl-3-pyrrolidin-1-ylpropanoyl)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-[(2,2-dimethyl-3-pyrrolidin-1-ylpropanoyl)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)C(C)(C)CN4CCCC4)CC3)c3c(N)ncnn23)ccn1.
What is the InChIKey of 4-amino-N-[4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is GPNOZZOJBSSCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3/c1-28(2,16-35-12-4-5-13-35)27(38)34-20-8-6-19(7-9-20)33-26(37)21-15-22(18-10-11-30-23(14-18)39-3)36-24(21)25(29)31-17-32-36/h10-11,14-15,17,19-20H,4-9,12-13,16H2,1-3H3,(H,33,37)(H,34,38)(H2,29,31,32).
What are the key properties of 4-amino-N-[4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-N-[4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 534.67 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropanoyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 71225007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).