1-[4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-en-1-one

C17H18FN5O2 — CID 118116228

IUPAC1-[4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)c1c[nH]c2ncnc(N[C@H]3CN(C(=O)C=C)CC[C@H]3F)c12
InChIInChI=1S/C17H18FN5O2/c1-3-13(24)10-7-19-16-15(10)17(21-9-20-16)22-12-8-23(14(25)4-2)6-5-11(12)18/h3-4,7,9,11-12H,1-2,5-6,8H2,(H2,19,20,21,22)/t11-,12+/m1/s1
InChIKeyNWXYDKXEEXZXEZ-NEPJUHHUSA-N
MW343.36 g/mol
LogP1.86
Rot. Bonds5

About 1-[4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-en-1-one

1-[4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-en-1-one (PubChem CID 118116228) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is 1-[4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-en-1-one
PubChem CID118116228
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Name1-[4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)c1c[nH]c2ncnc(N[C@H]3CN(C(=O)C=C)CC[C@H]3F)c12
InChIInChI=1S/C17H18FN5O2/c1-3-13(24)10-7-19-16-15(10)17(21-9-20-16)22-12-8-23(14(25)4-2)6-5-11(12)18/h3-4,7,9,11-12H,1-2,5-6,8H2,(H2,19,20,21,22)/t11-,12+/m1/s1
InChIKeyNWXYDKXEEXZXEZ-NEPJUHHUSA-N
XLogP1.86
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-en-1-one (CID 118116228) is 1-[4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-en-1-one is C=CC(=O)c1c[nH]c2ncnc(N[C@H]3CN(C(=O)C=C)CC[C@H]3F)c12.
What is the InChIKey of 1-[4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-en-1-one?
The InChIKey is NWXYDKXEEXZXEZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H18FN5O2/c1-3-13(24)10-7-19-16-15(10)17(21-9-20-16)22-12-8-23(14(25)4-2)6-5-11(12)18/h3-4,7,9,11-12H,1-2,5-6,8H2,(H2,19,20,21,22)/t11-,12+/m1/s1.
What are the key properties of 1-[4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-en-1-one?
1-[4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-en-1-one has a molecular weight of 343.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S,4R)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 118116228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).