(Z)-3-cyclopropyl-2-fluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]but-2-enamide

C17H23FN4O2 — CID 136589026

IUPAC(Z)-3-cyclopropyl-2-fluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]but-2-enamide
SMILESC/C(=C(/F)C(=O)N[C@H]1CCOC[C@H]1Nc1ccnc(C)n1)C1CC1
InChIInChI=1S/C17H23FN4O2/c1-10(12-3-4-12)16(18)17(23)22-13-6-8-24-9-14(13)21-15-5-7-19-11(2)20-15/h5,7,12-14H,3-4,6,8-9H2,1-2H3,(H,22,23)(H,19,20,21)/b16-10-/t13-,14+/m0/s1
InChIKeyLAPTXKOILDMENY-IYFMVNHVSA-N
MW334.40 g/mol
LogP2.12
Rot. Bonds5

About (Z)-3-cyclopropyl-2-fluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]but-2-enamide

(Z)-3-cyclopropyl-2-fluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]but-2-enamide (PubChem CID 136589026) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is (Z)-3-cyclopropyl-2-fluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-cyclopropyl-2-fluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]but-2-enamide
PubChem CID136589026
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name(Z)-3-cyclopropyl-2-fluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]but-2-enamide
SMILESC/C(=C(/F)C(=O)N[C@H]1CCOC[C@H]1Nc1ccnc(C)n1)C1CC1
InChIInChI=1S/C17H23FN4O2/c1-10(12-3-4-12)16(18)17(23)22-13-6-8-24-9-14(13)21-15-5-7-19-11(2)20-15/h5,7,12-14H,3-4,6,8-9H2,1-2H3,(H,22,23)(H,19,20,21)/b16-10-/t13-,14+/m0/s1
InChIKeyLAPTXKOILDMENY-IYFMVNHVSA-N
XLogP2.12
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.12
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 (Z)-3-cyclopropyl-2-fluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]but-2-enamide?
The IUPAC name of (Z)-3-cyclopropyl-2-fluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]but-2-enamide (CID 136589026) is (Z)-3-cyclopropyl-2-fluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]but-2-enamide.
What is the SMILES notation for (Z)-3-cyclopropyl-2-fluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]but-2-enamide?
The canonical SMILES for (Z)-3-cyclopropyl-2-fluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]but-2-enamide is C/C(=C(/F)C(=O)N[C@H]1CCOC[C@H]1Nc1ccnc(C)n1)C1CC1.
What is the InChIKey of (Z)-3-cyclopropyl-2-fluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]but-2-enamide?
The InChIKey is LAPTXKOILDMENY-IYFMVNHVSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-10(12-3-4-12)16(18)17(23)22-13-6-8-24-9-14(13)21-15-5-7-19-11(2)20-15/h5,7,12-14H,3-4,6,8-9H2,1-2H3,(H,22,23)(H,19,20,21)/b16-10-/t13-,14+/m0/s1.
What are the key properties of (Z)-3-cyclopropyl-2-fluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]but-2-enamide?
(Z)-3-cyclopropyl-2-fluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]but-2-enamide has a molecular weight of 334.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-cyclopropyl-2-fluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]but-2-enamide is sourced from PubChem (CID 136589026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).