5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C27H31N9O — CID 146249235

IUPAC5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC1C[C@@H](N)CCN1Cc1ccn2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c12
InChIInChI=1S/C27H31N9O/c1-3-22-13-20(28)7-9-34(22)15-19-6-10-36-26(19)27(30-17-32-36)33-21-4-5-24(18(2)12-21)37-23-8-11-35-25(14-23)29-16-31-35/h4-6,8,10-12,14,16-17,20,22H,3,7,9,13,15,28H2,1-2H3,(H,30,32,33)/t20-,22?/m0/s1
InChIKeyKHJFKUVOAPWJLO-AIBWNMTMSA-N
MW497.61 g/mol
LogP4.32
Rot. Bonds7

About 5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 146249235) has the molecular formula C27H31N9O and a molecular weight of 497.61 g/mol. Its IUPAC name is 5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID146249235
Molecular FormulaC27H31N9O
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC1C[C@@H](N)CCN1Cc1ccn2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c12
InChIInChI=1S/C27H31N9O/c1-3-22-13-20(28)7-9-34(22)15-19-6-10-36-26(19)27(30-17-32-36)33-21-4-5-24(18(2)12-21)37-23-8-11-35-25(14-23)29-16-31-35/h4-6,8,10-12,14,16-17,20,22H,3,7,9,13,15,28H2,1-2H3,(H,30,32,33)/t20-,22?/m0/s1
InChIKeyKHJFKUVOAPWJLO-AIBWNMTMSA-N
XLogP4.32
TPSA110.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol
CID 146249258
tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
CID 146249275
tert-butyl N-[(3R,4R)-3-fluoro-1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
CID 160845575
3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid
CID 174213428
acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone
CID 174227078
(3R)-1-[2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl]pyrrolidin-3-ol
CID 58139868
(E)-4-(dimethylamino)-1-[3-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 170966854
6-cyclopentyloxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 147330210
6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 130324323
5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 53322058
ethane;1-[3-ethyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,3,3-trihydroxyprop-2-en-1-one
CID 170966992
4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]imidazo[5,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 174211630

Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 146249235) is 5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCC1C[C@@H](N)CCN1Cc1ccn2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c12.
What is the InChIKey of 5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is KHJFKUVOAPWJLO-AIBWNMTMSA-N. The full InChI is InChI=1S/C27H31N9O/c1-3-22-13-20(28)7-9-34(22)15-19-6-10-36-26(19)27(30-17-32-36)33-21-4-5-24(18(2)12-21)37-23-8-11-35-25(14-23)29-16-31-35/h4-6,8,10-12,14,16-17,20,22H,3,7,9,13,15,28H2,1-2H3,(H,30,32,33)/t20-,22?/m0/s1.
What are the key properties of 5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 497.61 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-4-amino-2-ethylpiperidin-1-yl]methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 146249235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).