4-amino-N-[4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

C27H36N8O3 — CID 86766697

IUPAC4-amino-N-[4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCCN1CCCC1CNC(=O)C1CCC(NC(=O)c2cc(-c3ccnc(OC)c3)n3ncnc(N)c23)CC1
InChIInChI=1S/C27H36N8O3/c1-3-34-12-4-5-20(34)15-30-26(36)17-6-8-19(9-7-17)33-27(37)21-14-22(18-10-11-29-23(13-18)38-2)35-24(21)25(28)31-16-32-35/h10-11,13-14,16-17,19-20H,3-9,12,15H2,1-2H3,(H,30,36)(H,33,37)(H2,28,31,32)
InChIKeyIOEDVCXXEWBZPB-UHFFFAOYSA-N
MW520.64 g/mol
LogP2.27
Rot. Bonds8

About 4-amino-N-[4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

4-amino-N-[4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 86766697) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 4-amino-N-[4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID86766697
Molecular FormulaC27H36N8O3
Molecular Weight520.64 g/mol
Exact Mass520.29
IUPAC Name4-amino-N-[4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCCN1CCCC1CNC(=O)C1CCC(NC(=O)c2cc(-c3ccnc(OC)c3)n3ncnc(N)c23)CC1
InChIInChI=1S/C27H36N8O3/c1-3-34-12-4-5-20(34)15-30-26(36)17-6-8-19(9-7-17)33-27(37)21-14-22(18-10-11-29-23(13-18)38-2)35-24(21)25(28)31-16-32-35/h10-11,13-14,16-17,19-20H,3-9,12,15H2,1-2H3,(H,30,36)(H,33,37)(H2,28,31,32)
InChIKeyIOEDVCXXEWBZPB-UHFFFAOYSA-N
XLogP2.27
TPSA139.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-amino-N-[4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]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-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-N-[4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 86766697) is 4-amino-N-[4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]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-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-N-[4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is CCN1CCCC1CNC(=O)C1CCC(NC(=O)c2cc(-c3ccnc(OC)c3)n3ncnc(N)c23)CC1.
What is the InChIKey of 4-amino-N-[4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is IOEDVCXXEWBZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-3-34-12-4-5-20(34)15-30-26(36)17-6-8-19(9-7-17)33-27(37)21-14-22(18-10-11-29-23(13-18)38-2)35-24(21)25(28)31-16-32-35/h10-11,13-14,16-17,19-20H,3-9,12,15H2,1-2H3,(H,30,36)(H,33,37)(H2,28,31,32).
What are the key properties of 4-amino-N-[4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-N-[4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 520.64 g/mol, XLogP of 2.27, 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-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 86766697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).