1-[(3R,4R)-3-[[2-[(1-amino-3-ethyliminoprop-1-en-2-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one

C19H24FN7O2 — CID 163857595

IUPAC1-[(3R,4R)-3-[[2-[(1-amino-3-ethyliminoprop-1-en-2-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](F)[C@H](Oc2nc(NC(=CN)/C=N/CC)nc3[nH]ccc23)C1
InChIInChI=1S/C19H24FN7O2/c1-3-16(28)27-8-6-14(20)15(11-27)29-18-13-5-7-23-17(13)25-19(26-18)24-12(9-21)10-22-4-2/h3,5,7,9-10,14-15H,1,4,6,8,11,21H2,2H3,(H2,23,24,25,26)/b12-9?,22-10+/t14-,15-/m1/s1
InChIKeyPPKQGSFVWICOGI-OAHBRMGGSA-N
MW401.45 g/mol
LogP1.76
Rot. Bonds7

About 1-[(3R,4R)-3-[[2-[(1-amino-3-ethyliminoprop-1-en-2-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-[[2-[(1-amino-3-ethyliminoprop-1-en-2-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one (PubChem CID 163857595) has the molecular formula C19H24FN7O2 and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[[2-[(1-amino-3-ethyliminoprop-1-en-2-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-[[2-[(1-amino-3-ethyliminoprop-1-en-2-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
PubChem CID163857595
Molecular FormulaC19H24FN7O2
Molecular Weight401.45 g/mol
Exact Mass401.20
IUPAC Name1-[(3R,4R)-3-[[2-[(1-amino-3-ethyliminoprop-1-en-2-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](F)[C@H](Oc2nc(NC(=CN)/C=N/CC)nc3[nH]ccc23)C1
InChIInChI=1S/C19H24FN7O2/c1-3-16(28)27-8-6-14(20)15(11-27)29-18-13-5-7-23-17(13)25-19(26-18)24-12(9-21)10-22-4-2/h3,5,7,9-10,14-15H,1,4,6,8,11,21H2,2H3,(H2,23,24,25,26)/b12-9?,22-10+/t14-,15-/m1/s1
InChIKeyPPKQGSFVWICOGI-OAHBRMGGSA-N
XLogP1.76
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 142615175
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CID 142615181
US11339167, Example 7
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US11339167, Example 3
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US11339167, Example 30
CID 142615202

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[[2-[(1-amino-3-ethyliminoprop-1-en-2-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-3-[[2-[(1-amino-3-ethyliminoprop-1-en-2-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one (CID 163857595) is 1-[(3R,4R)-3-[[2-[(1-amino-3-ethyliminoprop-1-en-2-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-[[2-[(1-amino-3-ethyliminoprop-1-en-2-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-[[2-[(1-amino-3-ethyliminoprop-1-en-2-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](F)[C@H](Oc2nc(NC(=CN)/C=N/CC)nc3[nH]ccc23)C1.
What is the InChIKey of 1-[(3R,4R)-3-[[2-[(1-amino-3-ethyliminoprop-1-en-2-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
The InChIKey is PPKQGSFVWICOGI-OAHBRMGGSA-N. The full InChI is InChI=1S/C19H24FN7O2/c1-3-16(28)27-8-6-14(20)15(11-27)29-18-13-5-7-23-17(13)25-19(26-18)24-12(9-21)10-22-4-2/h3,5,7,9-10,14-15H,1,4,6,8,11,21H2,2H3,(H2,23,24,25,26)/b12-9?,22-10+/t14-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[[2-[(1-amino-3-ethyliminoprop-1-en-2-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-[[2-[(1-amino-3-ethyliminoprop-1-en-2-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one has a molecular weight of 401.45 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[[2-[(1-amino-3-ethyliminoprop-1-en-2-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163857595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).