(E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

C17H16FN5O3 — CID 122697222

IUPAC(E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCC(O)COc1ncc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)cc1F
InChIInChI=1S/C17H16FN5O3/c1-9(24)8-26-17-12(18)4-11(6-22-17)13-7-21-16-15(23-13)10(5-20-16)2-3-14(19)25/h2-7,9,24H,8H2,1H3,(H2,19,25)(H,20,21)/b3-2+
InChIKeyIITDGTDZSUYZSP-NSCUHMNNSA-N
MW357.35 g/mol
LogP1.42
Rot. Bonds6

About (E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

(E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (PubChem CID 122697222) has the molecular formula C17H16FN5O3 and a molecular weight of 357.35 g/mol. Its IUPAC name is (E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
PubChem CID122697222
Molecular FormulaC17H16FN5O3
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Name(E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCC(O)COc1ncc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)cc1F
InChIInChI=1S/C17H16FN5O3/c1-9(24)8-26-17-12(18)4-11(6-22-17)13-7-21-16-15(23-13)10(5-20-16)2-3-14(19)25/h2-7,9,24H,8H2,1H3,(H2,19,25)(H,20,21)/b3-2+
InChIKeyIITDGTDZSUYZSP-NSCUHMNNSA-N
XLogP1.42
TPSA127.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-Ethyl-3-pentan-2-ylimidazo[4,5-b]pyridin-7-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]ethanol
CID 44329941
2-(2-{2-[4-(7-Butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenoxy]ethoxy}ethoxy)ethylamine
CID 45267259
1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155516489
1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155526236
1-[(3R)-3-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155527121
1-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155529935
1-[(3R)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155534208
1-[4-[4-[[4-cyclohexyloxy-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 155542091
N-[4-(2-methoxyethoxy)phenyl]-5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155546265
1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155559509
1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 155560019
2-(6-(6-methoxypyridin-3-ylamino)-5-(2-methyl-9H-purin-6-yl)pyridin-3-yl)ethanol
CID 49786096

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (CID 122697222) is (E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is CC(O)COc1ncc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)cc1F.
What is the InChIKey of (E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The InChIKey is IITDGTDZSUYZSP-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H16FN5O3/c1-9(24)8-26-17-12(18)4-11(6-22-17)13-7-21-16-15(23-13)10(5-20-16)2-3-14(19)25/h2-7,9,24H,8H2,1H3,(H2,19,25)(H,20,21)/b3-2+.
What are the key properties of (E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
(E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide has a molecular weight of 357.35 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[5-fluoro-6-(2-hydroxypropoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is sourced from PubChem (CID 122697222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).