(1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C27H23FN6O2 — CID 166627709

IUPAC(1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccc(-c4cnco4)cc3)ncc2-c2cccc(F)c2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C27H23FN6O2/c28-19-3-1-2-16(11-19)21-12-31-27(32-20-8-6-15(7-9-20)22-13-30-14-36-22)34-26(21)33-24-18-5-4-17(10-18)23(24)25(29)35/h1-9,11-14,17-18,23-24H,10H2,(H2,29,35)(H2,31,32,33,34)/t17-,18+,23+,24-/m1/s1
InChIKeyKEAPLOABAMRRFQ-HJOCRKTISA-N
MW482.52 g/mol
LogP4.77
Rot. Bonds7

About (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 166627709) has the molecular formula C27H23FN6O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID166627709
Molecular FormulaC27H23FN6O2
Molecular Weight482.52 g/mol
Exact Mass482.19
IUPAC Name(1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccc(-c4cnco4)cc3)ncc2-c2cccc(F)c2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C27H23FN6O2/c28-19-3-1-2-16(11-19)21-12-31-27(32-20-8-6-15(7-9-20)22-13-30-14-36-22)34-26(21)33-24-18-5-4-17(10-18)23(24)25(29)35/h1-9,11-14,17-18,23-24H,10H2,(H2,29,35)(H2,31,32,33,34)/t17-,18+,23+,24-/m1/s1
InChIKeyKEAPLOABAMRRFQ-HJOCRKTISA-N
XLogP4.77
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 166627709) is (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccc(-c4cnco4)cc3)ncc2-c2cccc(F)c2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is KEAPLOABAMRRFQ-HJOCRKTISA-N. The full InChI is InChI=1S/C27H23FN6O2/c28-19-3-1-2-16(11-19)21-12-31-27(32-20-8-6-15(7-9-20)22-13-30-14-36-22)34-26(21)33-24-18-5-4-17(10-18)23(24)25(29)35/h1-9,11-14,17-18,23-24H,10H2,(H2,29,35)(H2,31,32,33,34)/t17-,18+,23+,24-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 482.52 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 166627709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).