(E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one

C19H19FN4O2 — CID 118236734

IUPAC(E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)c1c[nH]c2ncnc(OCc3cccc(F)c3)c12
InChIInChI=1S/C19H19FN4O2/c1-24(2)8-4-7-16(25)15-10-21-18-17(15)19(23-12-22-18)26-11-13-5-3-6-14(20)9-13/h3-7,9-10,12H,8,11H2,1-2H3,(H,21,22,23)/b7-4+
InChIKeyAMQSAAMSBRSFME-QPJJXVBHSA-N
MW354.39 g/mol
LogP2.98
Rot. Bonds7

About (E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one (PubChem CID 118236734) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
PubChem CID118236734
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name(E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)c1c[nH]c2ncnc(OCc3cccc(F)c3)c12
InChIInChI=1S/C19H19FN4O2/c1-24(2)8-4-7-16(25)15-10-21-18-17(15)19(23-12-22-18)26-11-13-5-3-6-14(20)9-13/h3-7,9-10,12H,8,11H2,1-2H3,(H,21,22,23)/b7-4+
InChIKeyAMQSAAMSBRSFME-QPJJXVBHSA-N
XLogP2.98
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
CID 123668416
1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 123868700
2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone
CID 118237033
2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
CID 118236681
(E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 118236827
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 24740099
N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide
CID 67521582
(E)-4-(dimethylamino)-N-[2-(3-fluorophenyl)ethyl]-N-propylbut-2-enamide
CID 146101000
(E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide
CID 11556041
(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
CID 46212974
2-[[3-[(3-fluorophenyl)methoxy]-1,2-oxazol-5-yl]-methylamino]propanamide
CID 67668647
N-[4-(dimethylamino)phenyl]-3-[(3-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 16925894

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one (CID 118236734) is (E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)c1c[nH]c2ncnc(OCc3cccc(F)c3)c12.
What is the InChIKey of (E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one?
The InChIKey is AMQSAAMSBRSFME-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-24(2)8-4-7-16(25)15-10-21-18-17(15)19(23-12-22-18)26-11-13-5-3-6-14(20)9-13/h3-7,9-10,12H,8,11H2,1-2H3,(H,21,22,23)/b7-4+.
What are the key properties of (E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one has a molecular weight of 354.39 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one is sourced from PubChem (CID 118236734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).