(4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen

C21H23N7O — CID 171511377

IUPAC(4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen
SMILESCc1ccc(NC(=O)N2C[C@@H]3CC2C(/C=C\N)=N3)cc1-c1ncc2cccn2n1.[H][H]
InChIInChI=1S/C21H21N7O.H2/c1-13-4-5-14(9-17(13)20-23-11-16-3-2-8-28(16)26-20)25-21(29)27-12-15-10-19(27)18(24-15)6-7-22;/h2-9,11,15,19H,10,12,22H2,1H3,(H,25,29);1H/b7-6-;/t15-,19?;/m0./s1
InChIKeyORUQIQKRULBNHC-YOWPDDMGSA-N
MW389.46 g/mol
LogP2.85
Rot. Bonds3

About (4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen

(4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen (PubChem CID 171511377) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is (4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen
PubChem CID171511377
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name(4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen
SMILESCc1ccc(NC(=O)N2C[C@@H]3CC2C(/C=C\N)=N3)cc1-c1ncc2cccn2n1.[H][H]
InChIInChI=1S/C21H21N7O.H2/c1-13-4-5-14(9-17(13)20-23-11-16-3-2-8-28(16)26-20)25-21(29)27-12-15-10-19(27)18(24-15)6-7-22;/h2-9,11,15,19H,10,12,22H2,1H3,(H,25,29);1H/b7-6-;/t15-,19?;/m0./s1
InChIKeyORUQIQKRULBNHC-YOWPDDMGSA-N
XLogP2.85
TPSA100.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen with MolForge

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Related Compounds

2,2,2-trifluoroethyl N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)carbamate
CID 171511722
(3R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)oxane-3-carboxamide
CID 171511776
(1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-pyrimidin-2-yl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 171511484
(2R,5R)-1-(2-methoxyethyl)-5-methyl-4-methylidene-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)pyrrolidine-2-carboxamide
CID 171511762
(1S,5R)-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-1-(2-methyl-1,2,4-triazol-3-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 171511726
(1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide
CID 169176324
2-ethyl-4-methyl-N-[4-methyl-3-(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]azetidine-1-carboxamide
CID 171511800
N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-azabicyclo[4.2.0]octane-7-carboxamide
CID 169176474
N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-azabicyclo[3.2.0]heptane-6-carboxamide
CID 169176409
N-(4-methyl-3-pyrimidin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176631
N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 171511553
(1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 169176479

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen?
The IUPAC name of (4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen (CID 171511377) is (4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen.
What is the SMILES notation for (4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen?
The canonical SMILES for (4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen is Cc1ccc(NC(=O)N2C[C@@H]3CC2C(/C=C\N)=N3)cc1-c1ncc2cccn2n1.[H][H].
What is the InChIKey of (4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen?
The InChIKey is ORUQIQKRULBNHC-YOWPDDMGSA-N. The full InChI is InChI=1S/C21H21N7O.H2/c1-13-4-5-14(9-17(13)20-23-11-16-3-2-8-28(16)26-20)25-21(29)27-12-15-10-19(27)18(24-15)6-7-22;/h2-9,11,15,19H,10,12,22H2,1H3,(H,25,29);1H/b7-6-;/t15-,19?;/m0./s1.
What are the key properties of (4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen?
(4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen has a molecular weight of 389.46 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[(Z)-2-aminoethenyl]-N-(4-methyl-3-pyrrolo[2,1-f][1,2,4]triazin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]hept-5-ene-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 171511377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).