1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one

C19H24N4O3 — CID 177243139

IUPAC1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](C)[C@@H](Oc2ncnc3[nH]cc(C4CCOCC4)c23)C1
InChIInChI=1S/C19H24N4O3/c1-3-16(24)23-9-12(2)15(10-23)26-19-17-14(13-4-6-25-7-5-13)8-20-18(17)21-11-22-19/h3,8,11-13,15H,1,4-7,9-10H2,2H3,(H,20,21,22)/t12-,15+/m1/s1
InChIKeyHKRSHWVOBLWQLL-DOMZBBRYSA-N
MW356.43 g/mol
LogP2.26
Rot. Bonds4

About 1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 177243139) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID177243139
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](C)[C@@H](Oc2ncnc3[nH]cc(C4CCOCC4)c23)C1
InChIInChI=1S/C19H24N4O3/c1-3-16(24)23-9-12(2)15(10-23)26-19-17-14(13-4-6-25-7-5-13)8-20-18(17)21-11-22-19/h3,8,11-13,15H,1,4-7,9-10H2,2H3,(H,20,21,22)/t12-,15+/m1/s1
InChIKeyHKRSHWVOBLWQLL-DOMZBBRYSA-N
XLogP2.26
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(3R,4R)-4-methyl-3-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177243028
1-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177242983
1-[(4aS,7aS)-1-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one
CID 177243030
1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177243276
1-[(3aR,6aS)-2-[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
CID 177243071
1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177243128
(Z)-1-[(3R)-3-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one
CID 177243206
1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane
CID 153403468
1-[(3S,4R)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 177242930
1-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 177243151
1-[(3S,5R)-3-methyl-5-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 177243093
5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine
CID 177243225

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 177243139) is 1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](C)[C@@H](Oc2ncnc3[nH]cc(C4CCOCC4)c23)C1.
What is the InChIKey of 1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HKRSHWVOBLWQLL-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-3-16(24)23-9-12(2)15(10-23)26-19-17-14(13-4-6-25-7-5-13)8-20-18(17)21-11-22-19/h3,8,11-13,15H,1,4-7,9-10H2,2H3,(H,20,21,22)/t12-,15+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 356.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-methyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177243139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).