1-[4-[[4-amino-5-(5-fluoro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C20H21FN6O — CID 162660259

IUPAC1-[4-[[4-amino-5-(5-fluoro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cn2cc(-c3ccc(F)cn3)c3c(N)ncnc32)CC1
InChIInChI=1S/C20H21FN6O/c1-2-17(28)26-7-5-13(6-8-26)10-27-11-15(16-4-3-14(21)9-23-16)18-19(22)24-12-25-20(18)27/h2-4,9,11-13H,1,5-8,10H2,(H2,22,24,25)
InChIKeyZQJKZGZEZRDJCC-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.64
Rot. Bonds4

About 1-[4-[[4-amino-5-(5-fluoro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-amino-5-(5-fluoro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 162660259) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-[4-[[4-amino-5-(5-fluoro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[4-amino-5-(5-fluoro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID162660259
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name1-[4-[[4-amino-5-(5-fluoro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cn2cc(-c3ccc(F)cn3)c3c(N)ncnc32)CC1
InChIInChI=1S/C20H21FN6O/c1-2-17(28)26-7-5-13(6-8-26)10-27-11-15(16-4-3-14(21)9-23-16)18-19(22)24-12-25-20(18)27/h2-4,9,11-13H,1,5-8,10H2,(H2,22,24,25)
InChIKeyZQJKZGZEZRDJCC-UHFFFAOYSA-N
XLogP2.64
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-amino-5-(5-fluoro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[4-amino-5-(5-fluoro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 162660259) is 1-[4-[[4-amino-5-(5-fluoro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[4-amino-5-(5-fluoro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[4-amino-5-(5-fluoro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Cn2cc(-c3ccc(F)cn3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[[4-amino-5-(5-fluoro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ZQJKZGZEZRDJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-2-17(28)26-7-5-13(6-8-26)10-27-11-15(16-4-3-14(21)9-23-16)18-19(22)24-12-25-20(18)27/h2-4,9,11-13H,1,5-8,10H2,(H2,22,24,25).
What are the key properties of 1-[4-[[4-amino-5-(5-fluoro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[4-amino-5-(5-fluoro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 380.43 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-amino-5-(5-fluoro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162660259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).